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 2p5k_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKGQRHIKIR EIITSNEIET QDELVDMLKQ DGYKVTQATV SRDIKELHLV DATA SEQUENCE KVPTNNGSYK YSL 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 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 2 N C 0.000 175.485 175.510 -0.042 0.000 1.280 2 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 K N 4.321 124.655 120.400 -0.109 0.000 2.063 3 K HA -0.300 3.867 4.320 -0.255 0.000 0.208 3 K C 1.249 177.590 176.600 -0.431 0.000 1.048 3 K CA 2.823 58.943 56.287 -0.278 0.000 0.928 3 K CB 0.075 32.404 32.500 -0.286 0.000 0.713 3 K HN 0.257 8.451 8.250 -0.092 0.000 0.442 4 G N -2.583 106.077 108.800 -0.233 0.000 2.440 4 G HA2 -0.356 3.521 3.960 -0.139 0.000 0.218 4 G HA3 -0.356 3.567 3.960 -0.063 0.000 0.218 4 G C 1.071 175.938 174.900 -0.055 0.000 1.154 4 G CA 1.921 46.943 45.100 -0.129 0.000 0.767 4 G HN 0.113 8.308 8.290 -0.159 0.000 0.552 5 Q N 1.802 121.591 119.800 -0.018 0.000 2.119 5 Q HA -0.218 4.153 4.340 0.052 0.000 0.201 5 Q C 1.977 178.014 176.000 0.063 0.000 0.972 5 Q CA 2.583 58.420 55.803 0.056 0.000 0.847 5 Q CB -0.903 27.897 28.738 0.103 0.000 0.903 5 Q HN -0.323 8.210 8.270 -0.022 -0.276 0.433 6 R N -0.394 120.121 120.500 0.024 0.000 2.081 6 R HA -0.419 3.727 4.340 -0.323 0.000 0.235 6 R C 2.327 178.585 176.300 -0.069 0.000 1.131 6 R CA 3.540 59.570 56.100 -0.117 0.000 0.960 6 R CB -0.098 30.168 30.300 -0.057 0.000 0.856 6 R HN -0.276 7.998 8.270 0.007 0.000 0.436 7 H N -0.740 118.280 119.070 -0.084 0.000 2.387 7 H HA -0.248 4.246 4.556 -0.103 0.000 0.299 7 H C 2.779 178.061 175.328 -0.076 0.000 1.090 7 H CA 2.460 58.460 56.048 -0.081 0.000 1.332 7 H CB 0.120 29.857 29.762 -0.042 0.000 1.386 7 H HN -0.261 7.980 8.280 -0.065 0.000 0.516 8 I N -0.307 120.309 120.570 0.076 0.000 2.208 8 I HA -0.576 3.613 4.170 0.032 0.000 0.245 8 I C 1.457 177.565 176.117 -0.015 0.000 1.097 8 I CA 3.965 65.283 61.300 0.030 0.000 1.363 8 I CB -0.051 37.971 38.000 0.036 0.000 1.051 8 I HN -0.280 7.976 8.210 0.077 0.000 0.413 9 K N -0.227 120.131 120.400 -0.069 0.000 2.057 9 K HA -0.284 3.994 4.320 -0.070 0.000 0.207 9 K C 2.122 178.637 176.600 -0.143 0.000 1.049 9 K CA 2.400 58.603 56.287 -0.140 0.000 0.931 9 K CB -0.803 31.465 32.500 -0.387 0.000 0.714 9 K HN -0.558 7.645 8.250 -0.078 0.000 0.440 10 I N -0.432 120.050 120.570 -0.147 0.000 2.208 10 I HA -0.612 3.475 4.170 -0.139 0.000 0.245 10 I C 1.849 177.918 176.117 -0.081 0.000 1.097 10 I CA 4.070 65.295 61.300 -0.125 0.000 1.363 10 I CB -0.324 37.596 38.000 -0.133 0.000 1.051 10 I HN -0.110 8.014 8.210 -0.144 0.000 0.413 11 R N -2.311 118.157 120.500 -0.055 0.000 2.091 11 R HA -0.473 3.848 4.340 -0.032 0.000 0.238 11 R C 2.172 178.461 176.300 -0.018 0.000 1.136 11 R CA 4.043 60.125 56.100 -0.030 0.000 0.959 11 R CB -0.534 29.758 30.300 -0.014 0.000 0.856 11 R HN -0.424 7.818 8.270 -0.047 0.000 0.437 12 E N 0.151 120.339 120.200 -0.020 0.000 2.047 12 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 12 E C 2.398 178.994 176.600 -0.007 0.000 0.987 12 E CA 2.949 59.344 56.400 -0.008 0.000 0.799 12 E CB -0.078 29.620 29.700 -0.003 0.000 0.752 12 E HN -0.730 7.534 8.360 -0.027 0.080 0.449 13 I N -1.358 119.199 120.570 -0.023 0.000 2.208 13 I HA -0.441 3.728 4.170 -0.002 0.000 0.245 13 I C 2.364 178.486 176.117 0.008 0.000 1.097 13 I CA 4.117 65.410 61.300 -0.012 0.000 1.363 13 I CB 0.314 38.293 38.000 -0.034 0.000 1.051 13 I HN -0.059 8.126 8.210 -0.041 0.000 0.413 14 I N -7.003 113.572 120.570 0.008 0.000 2.830 14 I HA -0.077 4.130 4.170 0.063 0.000 0.263 14 I C 0.425 176.565 176.117 0.039 0.000 1.230 14 I CA 2.275 63.601 61.300 0.043 0.000 1.480 14 I CB -0.184 37.852 38.000 0.061 0.000 1.095 14 I HN -0.454 7.750 8.210 -0.009 0.000 0.455 15 T N 0.807 115.374 114.554 0.022 0.000 3.009 15 T HA 0.048 4.411 4.350 0.021 0.000 0.258 15 T C 1.119 175.829 174.700 0.016 0.000 1.063 15 T CA 2.696 64.807 62.100 0.019 0.000 1.139 15 T CB 0.654 69.529 68.868 0.012 0.000 0.890 15 T HN -0.564 7.555 8.240 0.014 0.130 0.471 16 S N -1.708 114.001 115.700 0.016 0.000 2.575 16 S HA 0.035 4.513 4.470 0.013 0.000 0.215 16 S C -0.085 174.525 174.600 0.017 0.000 0.966 16 S CA 0.521 58.730 58.200 0.015 0.000 0.911 16 S CB 0.986 64.194 63.200 0.014 0.000 0.780 16 S HN -0.476 7.843 8.310 0.015 0.000 0.514 17 N N 0.603 119.317 118.700 0.022 0.000 2.525 17 N HA 0.113 4.865 4.740 0.020 0.000 0.270 17 N C -2.066 173.463 175.510 0.032 0.000 1.321 17 N CA -0.568 52.498 53.050 0.025 0.000 0.797 17 N CB 3.355 41.860 38.487 0.030 0.000 1.529 17 N HN -0.741 7.610 8.380 0.025 0.045 0.491 18 E N 0.894 121.110 120.200 0.027 0.000 1.936 18 E HA 0.065 4.433 4.350 0.030 0.000 0.267 18 E C -1.341 175.284 176.600 0.042 0.000 1.076 18 E CA -0.691 55.725 56.400 0.027 0.000 0.870 18 E CB -0.152 29.552 29.700 0.007 0.000 1.093 18 E HN 0.348 8.721 8.360 0.022 0.000 0.411 19 I N 6.110 126.728 120.570 0.079 0.000 2.322 19 I HA -0.046 4.180 4.170 0.094 0.000 0.292 19 I C -0.104 176.055 176.117 0.069 0.000 1.060 19 I CA -1.807 59.567 61.300 0.124 0.000 1.309 19 I CB -1.144 36.990 38.000 0.224 0.000 1.415 19 I HN 0.102 8.369 8.210 0.095 0.000 0.492 20 E N 6.904 127.115 120.200 0.018 0.000 2.140 20 E HA 0.118 4.571 4.350 -0.111 -0.169 0.191 20 E C -0.049 176.479 176.600 -0.119 0.000 0.973 20 E CA 1.526 57.887 56.400 -0.065 0.000 0.829 20 E CB 1.741 31.429 29.700 -0.019 0.000 0.781 20 E HN 0.224 8.861 8.360 0.038 -0.254 0.466 21 T N -5.947 108.621 114.554 0.023 0.000 2.916 21 T HA 0.308 4.658 4.350 0.001 0.000 0.292 21 T C -0.066 174.794 174.700 0.267 0.000 1.055 21 T CA -2.381 59.763 62.100 0.072 0.000 1.009 21 T CB 2.803 71.698 68.868 0.046 0.000 1.118 21 T HN -0.644 7.848 8.240 0.075 -0.207 0.497 22 Q N 2.070 122.032 119.800 0.270 0.000 2.096 22 Q HA -0.480 4.002 4.340 0.238 0.000 0.204 22 Q C 1.184 177.247 176.000 0.105 0.000 0.982 22 Q CA 4.633 60.562 55.803 0.211 0.000 0.850 22 Q CB -0.118 28.704 28.738 0.140 0.000 0.901 22 Q HN 0.650 9.045 8.270 0.209 0.000 0.422 23 D N -0.823 119.626 120.400 0.081 0.000 2.149 23 D HA -0.308 4.357 4.640 0.041 0.000 0.198 23 D C 2.598 178.930 176.300 0.053 0.000 0.990 23 D CA 3.680 57.711 54.000 0.052 0.000 0.839 23 D CB -0.692 40.132 40.800 0.040 0.000 0.948 23 D HN 0.311 8.729 8.370 0.081 0.000 0.460 24 E N 0.008 120.250 120.200 0.070 0.000 2.106 24 E HA -0.316 4.063 4.350 0.049 0.000 0.192 24 E C 2.410 179.046 176.600 0.059 0.000 0.984 24 E CA 2.667 59.105 56.400 0.064 0.000 0.806 24 E CB -0.032 29.712 29.700 0.073 0.000 0.750 24 E HN -0.604 7.806 8.360 0.084 0.000 0.458 25 L N 0.265 121.530 121.223 0.071 0.000 2.046 25 L HA -0.292 4.056 4.340 0.013 0.000 0.208 25 L C 1.530 178.396 176.870 -0.008 0.000 1.077 25 L CA 3.173 58.021 54.840 0.012 0.000 0.747 25 L CB -0.372 41.651 42.059 -0.060 0.000 0.896 25 L HN -0.568 7.727 8.230 0.109 0.000 0.432 26 V N -0.940 118.976 119.914 0.004 0.000 2.282 26 V HA -0.584 3.536 4.120 0.000 0.000 0.249 26 V C 2.009 178.116 176.094 0.023 0.000 1.057 26 V CA 5.201 67.507 62.300 0.009 0.000 1.032 26 V CB -0.961 30.872 31.823 0.017 0.000 0.645 26 V HN -0.224 7.975 8.190 0.014 0.000 0.447 27 D N -0.796 119.621 120.400 0.028 0.000 2.117 27 D HA -0.209 4.451 4.640 0.034 0.000 0.198 27 D C 2.469 178.791 176.300 0.036 0.000 0.982 27 D CA 3.226 57.246 54.000 0.032 0.000 0.828 27 D CB 0.205 41.024 40.800 0.031 0.000 0.967 27 D HN -0.561 7.826 8.370 0.029 0.000 0.464 28 M N -1.029 118.589 119.600 0.030 0.000 2.213 28 M HA -0.286 4.216 4.480 0.036 0.000 0.263 28 M C 2.583 178.906 176.300 0.037 0.000 1.062 28 M CA 2.573 57.891 55.300 0.030 0.000 1.105 28 M CB -0.498 32.114 32.600 0.020 0.000 1.385 28 M HN -0.212 8.095 8.290 0.027 0.000 0.417 29 L N -0.727 120.508 121.223 0.020 0.000 2.017 29 L HA -0.467 3.877 4.340 0.006 0.000 0.208 29 L C 1.931 178.898 176.870 0.162 0.000 1.073 29 L CA 3.296 58.161 54.840 0.040 0.000 0.745 29 L CB -0.680 41.364 42.059 -0.026 0.000 0.894 29 L HN -0.119 8.114 8.230 0.005 0.000 0.432 30 K N -0.704 119.759 120.400 0.105 0.000 2.063 30 K HA -0.263 4.356 4.320 0.111 -0.232 0.208 30 K C 3.566 180.216 176.600 0.085 0.000 1.048 30 K CA 3.080 59.424 56.287 0.095 0.000 0.928 30 K CB -0.262 32.274 32.500 0.059 0.000 0.713 30 K HN -0.353 7.941 8.250 0.074 0.000 0.442 31 Q N -0.482 119.362 119.800 0.073 0.000 2.135 31 Q HA -0.277 4.091 4.340 0.047 0.000 0.204 31 Q C 1.665 177.710 176.000 0.075 0.000 0.981 31 Q CA 2.621 58.460 55.803 0.060 0.000 0.856 31 Q CB -0.038 28.729 28.738 0.049 0.000 0.902 31 Q HN -0.262 8.048 8.270 0.067 0.000 0.425 32 D N -4.330 116.145 120.400 0.126 0.000 2.325 32 D HA 0.150 4.851 4.640 0.102 0.000 0.225 32 D C 0.352 176.734 176.300 0.136 0.000 1.096 32 D CA -0.407 53.689 54.000 0.160 0.000 0.844 32 D CB -0.023 40.909 40.800 0.220 0.000 0.925 32 D HN -0.700 7.746 8.370 0.148 0.012 0.513 33 G N -2.254 106.592 108.800 0.077 0.000 2.157 33 G HA2 -0.388 3.554 3.960 -0.030 0.000 0.239 33 G HA3 -0.388 3.502 3.960 -0.118 0.000 0.239 33 G C -0.347 174.457 174.900 -0.159 0.000 0.982 33 G CA 0.153 45.219 45.100 -0.057 0.000 0.650 33 G HN -0.313 7.860 8.290 0.098 0.176 0.527 34 Y N 0.397 120.697 120.300 0.000 0.000 2.335 34 Y HA -0.128 4.419 4.550 -0.004 0.000 0.331 34 Y C -0.713 175.187 175.900 -0.001 0.000 1.094 34 Y CA -0.243 57.855 58.100 -0.002 0.000 1.253 34 Y CB 0.710 39.170 38.460 -0.000 0.000 1.203 34 Y HN -0.427 8.074 8.280 0.368 0.000 0.508 35 K N 5.638 126.095 120.400 0.096 0.000 2.281 35 K HA 0.377 4.731 4.320 0.057 0.000 0.272 35 K C -1.239 175.404 176.600 0.072 0.000 1.048 35 K CA -1.204 55.119 56.287 0.059 0.000 0.898 35 K CB -0.397 32.114 32.500 0.018 0.000 1.128 35 K HN 0.401 8.692 8.250 0.068 0.000 0.460 36 V N 0.865 120.818 119.914 0.066 0.000 3.012 36 V HA 0.484 4.633 4.120 0.048 0.000 0.307 36 V C -1.471 174.644 176.094 0.035 0.000 1.166 36 V CA -2.685 59.647 62.300 0.053 0.000 0.974 36 V CB 2.662 34.520 31.823 0.057 0.000 1.040 36 V HN -0.002 8.225 8.190 0.061 0.000 0.428 37 T N -0.944 113.626 114.554 0.026 0.000 2.899 37 T HA 0.203 4.565 4.350 0.019 0.000 0.284 37 T C 0.875 175.585 174.700 0.016 0.000 1.004 37 T CA -1.536 60.576 62.100 0.019 0.000 1.043 37 T CB 2.354 71.231 68.868 0.015 0.000 1.013 37 T HN -0.180 8.075 8.240 0.026 0.000 0.518 38 Q N 1.932 121.740 119.800 0.013 0.000 2.124 38 Q HA -0.405 3.940 4.340 0.009 0.000 0.202 38 Q C 1.801 177.804 176.000 0.005 0.000 0.977 38 Q CA 3.772 59.581 55.803 0.010 0.000 0.850 38 Q CB -0.440 28.306 28.738 0.013 0.000 0.901 38 Q HN 0.540 8.818 8.270 0.014 0.000 0.429 39 A N -3.213 119.611 122.820 0.006 0.000 1.972 39 A HA -0.141 4.179 4.320 0.001 0.000 0.219 39 A C 2.016 179.602 177.584 0.003 0.000 1.169 39 A CA 2.861 54.900 52.037 0.003 0.000 0.635 39 A CB -0.863 18.140 19.000 0.004 0.000 0.810 39 A HN 0.154 8.309 8.150 0.008 0.000 0.446 40 T N 1.087 115.646 114.554 0.009 0.000 2.746 40 T HA -0.314 4.047 4.350 0.018 0.000 0.267 40 T C 1.642 176.348 174.700 0.011 0.000 1.039 40 T CA 4.909 67.019 62.100 0.016 0.000 1.142 40 T CB -0.509 68.373 68.868 0.024 0.000 0.866 40 T HN -0.563 7.684 8.240 0.011 0.000 0.444 41 V N 1.903 121.815 119.914 -0.003 0.000 2.427 41 V HA -0.343 3.929 4.120 -0.030 -0.170 0.248 41 V C 1.838 177.898 176.094 -0.057 0.000 1.051 41 V CA 3.796 66.077 62.300 -0.032 0.000 1.048 41 V CB -1.087 30.713 31.823 -0.039 0.000 0.666 41 V HN -0.529 7.661 8.190 0.000 0.000 0.456 42 S N 0.505 116.184 115.700 -0.036 0.000 2.370 42 S HA -0.296 4.245 4.470 -0.051 -0.101 0.226 42 S C 2.361 176.929 174.600 -0.055 0.000 1.033 42 S CA 4.033 62.208 58.200 -0.042 0.000 1.011 42 S CB -0.507 62.682 63.200 -0.019 0.000 0.852 42 S HN -0.032 8.265 8.310 -0.021 0.000 0.457 43 R N 1.311 121.792 120.500 -0.032 0.000 2.075 43 R HA -0.312 4.006 4.340 -0.038 0.000 0.232 43 R C 1.880 178.155 176.300 -0.042 0.000 1.126 43 R CA 3.358 59.442 56.100 -0.026 0.000 0.963 43 R CB -0.141 30.163 30.300 0.006 0.000 0.858 43 R HN -0.487 7.695 8.270 -0.019 0.076 0.435 44 D N 0.031 120.413 120.400 -0.031 0.000 2.097 44 D HA -0.222 4.373 4.640 -0.074 0.000 0.195 44 D C 2.613 178.765 176.300 -0.247 0.000 0.989 44 D CA 3.561 57.499 54.000 -0.103 0.000 0.827 44 D CB -0.403 40.380 40.800 -0.028 0.000 0.966 44 D HN -0.201 8.162 8.370 -0.012 0.000 0.456 45 I N -0.318 120.125 120.570 -0.213 0.000 2.208 45 I HA -0.575 3.421 4.170 -0.290 0.000 0.245 45 I C 1.477 177.468 176.117 -0.209 0.000 1.097 45 I CA 4.212 65.364 61.300 -0.247 0.000 1.363 45 I CB -0.197 37.649 38.000 -0.256 0.000 1.051 45 I HN -0.038 8.066 8.210 -0.177 0.000 0.413 46 K N -0.565 119.721 120.400 -0.191 0.000 2.026 46 K HA -0.354 3.789 4.320 -0.295 0.000 0.208 46 K C 2.041 178.432 176.600 -0.348 0.000 1.048 46 K CA 2.769 58.902 56.287 -0.258 0.000 0.929 46 K CB -0.759 31.635 32.500 -0.176 0.000 0.713 46 K HN -0.439 7.716 8.250 -0.157 0.000 0.439 47 E N -0.828 119.263 120.200 -0.182 0.000 2.072 47 E HA -0.258 4.105 4.350 0.022 0.000 0.191 47 E C 2.684 179.308 176.600 0.040 0.000 0.985 47 E CA 2.654 59.025 56.400 -0.048 0.000 0.801 47 E CB -0.035 29.655 29.700 -0.016 0.000 0.750 47 E HN -0.377 7.889 8.360 -0.157 0.000 0.452 48 L N -4.032 117.106 121.223 -0.143 0.000 2.275 48 L HA -0.228 4.068 4.340 -0.074 0.000 0.215 48 L C -0.373 176.543 176.870 0.076 0.000 1.119 48 L CA 1.273 56.054 54.840 -0.097 0.000 0.790 48 L CB 0.408 42.329 42.059 -0.230 0.000 0.919 48 L HN -0.367 7.709 8.230 -0.257 0.000 0.443 49 H N -5.559 113.460 119.070 -0.085 0.000 2.770 49 H HA -0.316 4.220 4.556 -0.033 0.000 0.309 49 H C -0.416 174.897 175.328 -0.024 0.000 1.206 49 H CA 0.619 56.642 56.048 -0.042 0.000 1.147 49 H CB -3.017 26.728 29.762 -0.028 0.000 1.422 49 H HN -0.757 7.281 8.280 -0.138 0.159 0.420 50 L N -2.571 118.662 121.223 0.017 0.000 2.482 50 L HA -0.090 4.371 4.340 0.056 -0.087 0.273 50 L C 0.036 176.964 176.870 0.097 0.000 1.228 50 L CA 0.605 55.476 54.840 0.051 0.000 0.827 50 L CB 0.604 42.673 42.059 0.017 0.000 1.099 50 L HN -0.807 7.397 8.230 -0.044 0.000 0.494 51 V N -2.892 117.094 119.914 0.121 0.000 3.240 51 V HA 0.522 4.702 4.120 0.100 0.000 0.306 51 V C -1.441 174.741 176.094 0.147 0.000 1.227 51 V CA -3.064 59.304 62.300 0.113 0.000 1.047 51 V CB 2.386 34.258 31.823 0.081 0.000 1.203 51 V HN 0.272 8.532 8.190 0.116 0.000 0.471 52 K N -0.328 120.128 120.400 0.093 0.000 2.328 52 K HA 0.730 5.288 4.320 0.094 -0.182 0.246 52 K C -1.180 175.542 176.600 0.203 0.000 0.955 52 K CA -1.751 54.597 56.287 0.102 0.000 0.817 52 K CB 2.916 35.420 32.500 0.007 0.000 1.208 52 K HN -0.114 8.177 8.250 0.070 0.000 0.432 53 V N -2.708 117.324 119.914 0.197 0.000 2.962 53 V HA 0.644 4.865 4.120 0.168 0.000 0.313 53 V C -2.913 173.086 176.094 -0.160 0.000 1.099 53 V CA -4.432 57.930 62.300 0.103 0.000 0.971 53 V CB 1.931 33.769 31.823 0.025 0.000 1.028 53 V HN 0.409 8.686 8.190 0.146 0.000 0.430 54 P HA 0.370 4.036 4.420 -1.528 -0.163 0.271 54 P C -0.590 176.474 177.300 -0.393 0.000 1.218 54 P CA -0.650 61.944 63.100 -0.843 0.000 0.780 54 P CB 0.623 31.955 31.700 -0.613 0.000 0.901 55 T N -2.155 112.190 114.554 -0.350 0.000 2.912 55 T HA 0.123 4.383 4.350 -0.150 0.000 0.288 55 T C 0.978 175.587 174.700 -0.151 0.000 1.030 55 T CA -2.547 59.443 62.100 -0.183 0.000 1.020 55 T CB 2.909 71.705 68.868 -0.120 0.000 1.056 55 T HN 0.264 8.130 8.240 -0.432 0.114 0.480 56 N N 4.046 122.687 118.700 -0.098 0.000 2.521 56 N HA -0.200 4.490 4.740 -0.083 0.000 0.188 56 N C -0.083 175.394 175.510 -0.054 0.000 1.146 56 N CA 1.538 54.544 53.050 -0.073 0.000 0.893 56 N CB -0.595 37.859 38.487 -0.054 0.000 0.975 56 N HN 0.718 9.048 8.380 -0.084 0.000 0.451 57 N N -1.936 116.732 118.700 -0.053 0.000 2.370 57 N HA -0.046 4.677 4.740 -0.030 0.000 0.198 57 N C 0.468 175.956 175.510 -0.036 0.000 1.156 57 N CA -1.046 51.982 53.050 -0.037 0.000 0.839 57 N CB -1.382 37.088 38.487 -0.028 0.000 0.989 57 N HN -0.531 7.766 8.380 -0.060 0.047 0.468 58 G N -0.437 108.331 108.800 -0.054 0.000 2.256 58 G HA2 -0.391 3.537 3.960 -0.054 0.000 0.272 58 G HA3 -0.391 3.558 3.960 -0.020 0.000 0.272 58 G C -1.347 173.541 174.900 -0.021 0.000 1.076 58 G CA 0.256 45.332 45.100 -0.040 0.000 0.882 58 G HN -0.268 7.899 8.290 -0.073 0.079 0.497 59 S N -1.501 114.160 115.700 -0.066 0.000 2.911 59 S HA 0.384 4.913 4.470 0.098 0.000 0.319 59 S C -2.159 172.364 174.600 -0.130 0.000 1.154 59 S CA -1.891 56.309 58.200 -0.000 0.000 0.857 59 S CB 1.439 64.641 63.200 0.003 0.000 1.279 59 S HN -0.623 7.615 8.310 -0.120 0.000 0.593 60 Y N -2.437 117.820 120.300 -0.070 0.000 2.553 60 Y HA 0.698 5.383 4.550 -0.070 -0.176 0.347 60 Y C -1.497 174.331 175.900 -0.120 0.000 1.019 60 Y CA -0.941 57.105 58.100 -0.090 0.000 1.032 60 Y CB 5.271 43.663 38.460 -0.113 0.000 1.284 60 Y HN 0.163 8.530 8.280 0.144 0.000 0.466 61 K N -2.285 118.127 120.400 0.020 0.000 2.477 61 K HA 0.751 5.215 4.320 -0.082 -0.193 0.255 61 K C -1.215 175.373 176.600 -0.020 0.000 0.952 61 K CA -2.206 54.063 56.287 -0.031 0.000 0.826 61 K CB 3.981 36.484 32.500 0.005 0.000 1.331 61 K HN 0.352 8.622 8.250 0.035 0.000 0.437 62 Y N 1.472 121.798 120.300 0.044 0.000 2.578 62 Y HA 0.201 4.948 4.550 0.034 -0.177 0.339 62 Y C 0.398 176.311 175.900 0.022 0.000 1.231 62 Y CA 1.974 60.091 58.100 0.027 0.000 1.461 62 Y CB 0.402 38.865 38.460 0.005 0.000 1.323 62 Y HN -0.268 8.015 8.280 0.004 0.000 0.590 63 S N -0.828 114.996 115.700 0.206 0.000 2.550 63 S HA 0.227 4.754 4.470 0.096 0.000 0.270 63 S C -1.540 173.113 174.600 0.088 0.000 1.145 63 S CA -2.101 56.167 58.200 0.113 0.000 0.852 63 S CB 2.272 65.522 63.200 0.084 0.000 1.119 63 S HN 0.082 8.537 8.310 0.241 0.000 0.465 64 L N 0.000 121.255 121.223 0.054 0.000 2.949 64 L HA 0.000 4.355 4.340 0.025 0.000 0.249 64 L CA 0.000 54.861 54.840 0.034 0.000 0.813 64 L CB 0.000 42.072 42.059 0.022 0.000 0.961 64 L HN 0.000 8.258 8.230 0.047 0.000 0.502