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 2b97_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKAIGT 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 A HA 0.000 4.335 4.320 0.026 0.000 0.000 1 A C 0.000 177.622 177.584 0.063 0.000 0.000 1 A CA 0.000 52.059 52.037 0.037 0.000 0.000 1 A CB 0.000 19.025 19.000 0.041 0.000 0.000 2 V N 1.294 121.229 119.914 0.035 0.000 2.988 2 V HA 0.096 4.284 4.120 0.112 0.000 0.223 2 V C -0.710 175.420 176.094 0.060 0.000 1.144 2 V CA 0.283 62.592 62.300 0.015 0.000 1.242 2 V CB 1.344 33.076 31.823 -0.151 0.000 1.073 2 V HN 0.071 8.269 8.190 0.014 0.000 0.508 3 c N -2.961 115.645 118.600 0.009 0.000 2.779 3 c HA 0.606 5.243 4.570 0.111 0.000 0.314 3 c C -2.045 172.078 174.090 0.055 0.000 1.231 3 c CA -2.711 53.655 56.329 0.063 0.000 1.652 3 c CB 0.346 42.886 42.510 0.049 0.000 2.198 3 c HN -0.065 8.145 8.230 -0.033 0.000 0.483 4 P HA 0.185 4.637 4.420 0.054 0.000 0.273 4 P C -0.833 176.504 177.300 0.061 0.000 1.250 4 P CA -0.423 62.720 63.100 0.071 0.000 0.793 4 P CB 0.501 32.258 31.700 0.095 0.000 1.011 5 T N -4.439 110.141 114.554 0.044 0.000 2.813 5 T HA -0.241 4.123 4.350 0.023 0.000 0.297 5 T C 0.748 175.469 174.700 0.036 0.000 1.036 5 T CA 0.197 62.316 62.100 0.030 0.000 1.044 5 T CB 0.673 69.552 68.868 0.018 0.000 0.993 5 T HN -0.075 8.190 8.240 0.040 0.000 0.535 6 G N 1.761 110.568 108.800 0.011 0.000 2.503 6 G HA2 -0.270 3.678 3.960 -0.021 0.000 0.235 6 G HA3 -0.270 3.690 3.960 0.000 0.000 0.235 6 G C -0.426 174.444 174.900 -0.051 0.000 1.179 6 G CA -0.142 44.952 45.100 -0.011 0.000 0.944 6 G HN -0.004 8.289 8.290 0.004 0.000 0.580 7 L N 2.489 123.643 121.223 -0.116 0.000 2.017 7 L HA -0.118 4.066 4.340 -0.260 0.000 0.208 7 L C 0.121 176.779 176.870 -0.352 0.000 1.073 7 L CA 1.876 56.524 54.840 -0.320 0.000 0.745 7 L CB 0.457 42.185 42.059 -0.551 0.000 0.894 7 L HN 0.207 8.389 8.230 -0.080 0.000 0.432 8 F N -5.774 114.186 119.950 0.016 0.000 2.759 8 F HA 0.129 4.671 4.527 0.025 0.000 0.322 8 F C -0.513 175.301 175.800 0.024 0.000 1.199 8 F CA -0.668 57.347 58.000 0.024 0.000 1.272 8 F CB -1.802 37.216 39.000 0.031 0.000 1.467 8 F HN 0.043 8.375 8.300 0.054 0.000 0.561 9 S N -1.188 114.578 115.700 0.110 0.000 2.540 9 S HA 0.103 4.831 4.470 0.077 -0.213 0.218 9 S C -0.253 174.368 174.600 0.036 0.000 0.977 9 S CA -0.228 58.010 58.200 0.063 0.000 0.918 9 S CB 1.848 65.059 63.200 0.018 0.000 0.806 9 S HN -0.696 7.609 8.310 0.061 0.042 0.496 10 N N 2.716 121.450 118.700 0.056 0.000 2.417 10 N HA 0.414 5.145 4.740 -0.015 0.000 0.274 10 N C -2.668 172.862 175.510 0.032 0.000 0.987 10 N CA -2.110 50.952 53.050 0.021 0.000 0.912 10 N CB 1.613 40.117 38.487 0.029 0.000 1.177 10 N HN -0.804 7.632 8.380 0.094 0.000 0.490 11 P HA 0.258 4.870 4.420 0.065 -0.153 0.282 11 P C -1.527 175.813 177.300 0.066 0.000 1.262 11 P CA -0.415 62.606 63.100 -0.133 0.000 0.773 11 P CB 0.661 31.897 31.700 -0.773 0.000 0.879 12 L N 2.416 123.808 121.223 0.282 0.000 2.350 12 L HA 0.473 5.015 4.340 0.198 -0.082 0.260 12 L C -1.364 175.689 176.870 0.306 0.000 1.015 12 L CA -1.781 53.201 54.840 0.237 0.000 0.821 12 L CB 5.257 47.404 42.059 0.147 0.000 1.370 12 L HN 0.435 8.906 8.230 0.401 0.000 0.416 13 c N 0.206 118.929 118.600 0.204 0.000 2.239 13 c HA 0.616 5.421 4.570 0.099 -0.176 0.323 13 c C -0.117 174.007 174.090 0.057 0.000 1.205 13 c CA -0.332 56.068 56.329 0.120 0.000 1.584 13 c CB -1.371 41.197 42.510 0.096 0.000 2.201 13 c HN 0.261 8.596 8.230 0.176 0.000 0.475 14 c N 3.901 122.518 118.600 0.028 0.000 2.411 14 c HA 0.701 5.496 4.570 0.025 -0.210 0.330 14 c C 1.053 175.140 174.090 -0.005 0.000 1.224 14 c CA -1.402 54.937 56.329 0.018 0.000 1.770 14 c CB 2.893 45.417 42.510 0.025 0.000 2.297 14 c HN 0.634 8.872 8.230 0.014 0.000 0.507 15 A N 3.200 126.018 122.820 -0.003 0.000 1.902 15 A HA -0.180 4.129 4.320 -0.018 0.000 0.217 15 A C -0.753 176.822 177.584 -0.016 0.000 1.181 15 A CA 2.859 54.889 52.037 -0.012 0.000 0.623 15 A CB 0.377 19.373 19.000 -0.007 0.000 0.818 15 A HN 0.395 8.547 8.150 0.004 0.000 0.443 16 T N -6.786 107.761 114.554 -0.011 0.000 2.909 16 T HA 0.141 4.479 4.350 -0.020 0.000 0.299 16 T C -2.127 172.565 174.700 -0.013 0.000 1.073 16 T CA -1.795 60.297 62.100 -0.014 0.000 0.999 16 T CB 1.994 70.856 68.868 -0.009 0.000 1.098 16 T HN -0.649 7.588 8.240 -0.005 0.000 0.477 17 N N 4.559 123.246 118.700 -0.020 0.000 2.511 17 N HA 0.519 5.433 4.740 -0.016 -0.184 0.249 17 N C -0.577 174.922 175.510 -0.018 0.000 0.971 17 N CA -1.146 51.890 53.050 -0.022 0.000 0.938 17 N CB 0.658 39.123 38.487 -0.037 0.000 1.131 17 N HN 0.253 8.619 8.380 -0.024 0.000 0.505 18 V N 6.630 126.537 119.914 -0.010 0.000 2.383 18 V HA 0.175 4.289 4.120 -0.010 0.000 0.275 18 V C 0.015 176.103 176.094 -0.009 0.000 1.036 18 V CA -1.044 61.252 62.300 -0.008 0.000 0.889 18 V CB 0.377 32.200 31.823 -0.000 0.000 0.985 18 V HN 0.526 8.713 8.190 -0.006 0.000 0.459 19 L N 5.332 126.548 121.223 -0.012 0.000 4.937 19 L HA -0.435 3.898 4.340 -0.012 0.000 0.422 19 L C -0.797 176.060 176.870 -0.022 0.000 1.059 19 L CA 0.918 55.751 54.840 -0.012 0.000 1.111 19 L CB -1.121 40.935 42.059 -0.005 0.000 2.033 19 L HN 0.812 9.035 8.230 -0.013 0.000 0.708 20 D N -7.254 113.127 120.400 -0.032 0.000 3.012 20 D HA -0.395 4.367 4.640 -0.056 -0.155 0.222 20 D C -0.266 175.994 176.300 -0.067 0.000 1.167 20 D CA 2.099 56.068 54.000 -0.051 0.000 0.854 20 D CB -1.542 39.226 40.800 -0.054 0.000 1.107 20 D HN 0.056 8.421 8.370 -0.030 -0.014 0.421 21 L N -5.945 115.254 121.223 -0.039 0.000 3.076 21 L HA 0.270 4.667 4.340 -0.061 -0.093 0.271 21 L C -0.951 175.926 176.870 0.013 0.000 1.152 21 L CA 0.010 54.835 54.840 -0.025 0.000 0.996 21 L CB 3.182 45.243 42.059 0.004 0.000 1.453 21 L HN -0.440 7.740 8.230 -0.027 0.034 0.571 22 I N -1.820 118.757 120.570 0.012 0.000 2.533 22 I HA 0.528 5.040 4.170 0.054 -0.309 0.290 22 I C -1.669 174.462 176.117 0.023 0.000 1.056 22 I CA -1.504 59.816 61.300 0.033 0.000 1.057 22 I CB 4.280 42.297 38.000 0.028 0.000 1.240 22 I HN -0.442 7.767 8.210 -0.002 0.000 0.423 23 G N 5.140 113.963 108.800 0.038 0.000 2.348 23 G HA2 0.645 4.811 3.960 0.018 0.000 0.312 23 G HA3 0.645 4.630 3.960 0.041 0.000 0.312 23 G C -2.294 172.624 174.900 0.030 0.000 1.126 23 G CA -1.587 43.532 45.100 0.031 0.000 0.865 23 G HN 0.681 9.004 8.290 0.055 0.000 0.474 24 V N 4.886 124.812 119.914 0.019 0.000 2.555 24 V HA 0.452 4.760 4.120 0.020 -0.176 0.302 24 V C -0.854 175.250 176.094 0.015 0.000 1.038 24 V CA -1.499 60.811 62.300 0.017 0.000 0.887 24 V CB 3.125 34.954 31.823 0.010 0.000 0.991 24 V HN 0.007 8.205 8.190 0.014 0.000 0.434 25 D N 1.725 122.136 120.400 0.017 0.000 2.956 25 D HA -0.386 4.264 4.640 0.017 0.000 0.240 25 D C -1.355 174.958 176.300 0.022 0.000 1.141 25 D CA 1.561 55.571 54.000 0.016 0.000 0.820 25 D CB -2.102 38.703 40.800 0.009 0.000 0.988 25 D HN 0.155 8.431 8.370 0.018 0.105 0.417 26 c N -0.233 118.386 118.600 0.031 0.000 2.273 26 c HA 0.240 5.002 4.570 0.046 -0.164 0.328 26 c C -0.361 173.758 174.090 0.047 0.000 1.275 26 c CA -0.956 55.400 56.329 0.045 0.000 1.704 26 c CB 0.957 43.500 42.510 0.055 0.000 2.326 26 c HN 0.106 8.354 8.230 0.030 0.000 0.517 27 K N 4.915 125.348 120.400 0.056 0.000 2.156 27 K HA 0.451 4.801 4.320 0.051 0.000 0.254 27 K C -0.771 175.881 176.600 0.086 0.000 0.950 27 K CA -1.460 54.863 56.287 0.060 0.000 0.849 27 K CB 2.750 35.281 32.500 0.052 0.000 1.100 27 K HN 0.583 8.760 8.250 0.060 0.109 0.434 28 T N 1.217 115.817 114.554 0.077 0.000 2.918 28 T HA 0.208 4.608 4.350 0.084 0.000 0.302 28 T C -1.184 173.594 174.700 0.130 0.000 1.045 28 T CA -2.334 59.816 62.100 0.083 0.000 1.114 28 T CB 0.152 69.051 68.868 0.051 0.000 0.965 28 T HN 0.229 8.507 8.240 0.063 0.000 0.540 29 P HA -0.033 4.653 4.420 0.444 0.000 0.267 29 P C -0.090 177.278 177.300 0.113 0.000 1.200 29 P CA 0.035 63.258 63.100 0.205 0.000 0.772 29 P CB 0.578 32.298 31.700 0.033 0.000 0.855 30 T N -1.150 113.516 114.554 0.187 0.000 3.105 30 T HA 0.112 4.495 4.350 0.055 0.000 0.253 30 T C -0.092 174.573 174.700 -0.059 0.000 1.047 30 T CA -0.045 62.101 62.100 0.077 0.000 0.944 30 T CB 0.002 68.967 68.868 0.162 0.000 1.016 30 T HN 0.056 8.600 8.240 0.505 0.000 0.544 31 I N -3.933 116.497 120.570 -0.232 0.000 2.934 31 I HA 0.398 4.490 4.170 -0.129 0.000 0.306 31 I C -1.387 174.616 176.117 -0.191 0.000 1.110 31 I CA -2.083 59.085 61.300 -0.220 0.000 1.019 31 I CB 2.881 40.702 38.000 -0.299 0.000 1.227 31 I HN -0.696 7.234 8.210 -0.341 0.076 0.434 32 A N 3.775 126.519 122.820 -0.127 0.000 2.483 32 A HA 0.040 4.293 4.320 -0.112 0.000 0.238 32 A C -1.265 176.239 177.584 -0.134 0.000 1.070 32 A CA 0.321 52.290 52.037 -0.113 0.000 0.770 32 A CB 0.328 19.283 19.000 -0.076 0.000 1.008 32 A HN 0.275 8.363 8.150 -0.103 0.000 0.497 33 V N 1.758 121.589 119.914 -0.138 0.000 2.349 33 V HA 0.144 4.202 4.120 -0.103 0.000 0.284 33 V C -1.208 174.823 176.094 -0.105 0.000 1.014 33 V CA -0.404 61.815 62.300 -0.135 0.000 0.826 33 V CB 0.707 32.395 31.823 -0.226 0.000 1.009 33 V HN 0.180 8.288 8.190 -0.137 0.000 0.431 34 D N 6.532 126.900 120.400 -0.053 0.000 2.338 34 D HA 0.105 4.717 4.640 -0.047 0.000 0.208 34 D C -0.250 176.042 176.300 -0.012 0.000 0.997 34 D CA 1.546 55.525 54.000 -0.035 0.000 0.880 34 D CB 1.004 41.792 40.800 -0.021 0.000 0.980 34 D HN 0.538 8.885 8.370 -0.038 0.000 0.509 35 T N -6.587 107.977 114.554 0.016 0.000 2.864 35 T HA 0.266 4.638 4.350 0.036 0.000 0.299 35 T C 0.858 175.622 174.700 0.107 0.000 1.166 35 T CA -2.521 59.607 62.100 0.046 0.000 1.007 35 T CB 3.186 72.079 68.868 0.042 0.000 1.219 35 T HN -0.757 7.495 8.240 0.021 0.000 0.506 36 G N 0.071 108.942 108.800 0.117 0.000 2.440 36 G HA2 -0.306 3.817 3.960 0.270 0.000 0.218 36 G HA3 -0.306 3.732 3.960 0.130 0.000 0.218 36 G C 0.822 175.809 174.900 0.145 0.000 1.154 36 G CA 2.227 47.430 45.100 0.171 0.000 0.767 36 G HN 0.707 9.049 8.290 0.087 0.000 0.552 37 A N 2.207 125.082 122.820 0.092 0.000 1.898 37 A HA -0.173 4.179 4.320 0.054 0.000 0.216 37 A C 2.408 180.049 177.584 0.095 0.000 1.181 37 A CA 2.499 54.577 52.037 0.070 0.000 0.620 37 A CB -0.277 18.752 19.000 0.047 0.000 0.819 37 A HN 0.059 8.256 8.150 0.078 0.000 0.442 38 I N -0.914 119.723 120.570 0.111 0.000 2.226 38 I HA -0.527 3.708 4.170 0.109 0.000 0.245 38 I C 1.484 177.737 176.117 0.227 0.000 1.100 38 I CA 3.859 65.234 61.300 0.126 0.000 1.374 38 I CB -0.156 37.890 38.000 0.076 0.000 1.057 38 I HN -0.563 7.706 8.210 0.098 0.000 0.413 39 F N 0.986 120.964 119.950 0.046 0.000 2.069 39 F HA -0.473 4.106 4.527 0.087 0.000 0.298 39 F C 1.610 177.457 175.800 0.078 0.000 1.113 39 F CA 1.988 60.029 58.000 0.067 0.000 1.214 39 F CB -0.663 38.361 39.000 0.040 0.000 0.978 39 F HN -0.292 8.199 8.300 0.319 0.000 0.474 40 Q N -0.762 119.070 119.800 0.052 0.000 2.061 40 Q HA -0.434 3.764 4.340 -0.236 0.000 0.204 40 Q C 2.312 178.303 176.000 -0.014 0.000 0.984 40 Q CA 3.264 59.012 55.803 -0.092 0.000 0.846 40 Q CB -0.407 28.293 28.738 -0.064 0.000 0.902 40 Q HN -0.024 8.321 8.270 0.126 0.000 0.421 41 A N -1.640 121.213 122.820 0.054 0.000 1.930 41 A HA -0.281 4.051 4.320 0.019 0.000 0.217 41 A C 2.058 179.690 177.584 0.079 0.000 1.175 41 A CA 2.896 54.965 52.037 0.054 0.000 0.627 41 A CB -0.819 18.220 19.000 0.065 0.000 0.815 41 A HN -0.364 7.833 8.150 0.078 0.000 0.443 42 H N 0.206 119.310 119.070 0.058 0.000 2.321 42 H HA -0.221 4.367 4.556 0.052 0.000 0.300 42 H C 2.526 177.886 175.328 0.054 0.000 1.087 42 H CA 3.963 60.053 56.048 0.070 0.000 1.319 42 H CB 0.072 29.904 29.762 0.116 0.000 1.379 42 H HN -0.218 8.216 8.280 0.258 0.000 0.501 43 c N -0.895 117.705 118.600 -0.000 0.000 2.425 43 c HA -0.196 4.292 4.570 -0.137 0.000 0.277 43 c C 1.989 176.010 174.090 -0.116 0.000 1.280 43 c CA 3.443 59.717 56.329 -0.091 0.000 1.744 43 c CB -2.358 40.102 42.510 -0.083 0.000 1.989 43 c HN -0.206 8.097 8.230 0.122 0.000 0.491 44 A N -0.108 122.660 122.820 -0.087 0.000 1.933 44 A HA -0.200 4.076 4.320 -0.074 0.000 0.218 44 A C 2.414 179.953 177.584 -0.075 0.000 1.175 44 A CA 2.957 54.951 52.037 -0.072 0.000 0.628 44 A CB -0.526 18.443 19.000 -0.052 0.000 0.814 44 A HN 0.050 8.157 8.150 -0.071 0.000 0.444 45 S N -1.719 113.926 115.700 -0.092 0.000 2.442 45 S HA -0.187 4.249 4.470 -0.057 0.000 0.236 45 S C 0.918 175.452 174.600 -0.109 0.000 1.007 45 S CA 2.893 61.040 58.200 -0.088 0.000 0.965 45 S CB -0.076 63.074 63.200 -0.082 0.000 0.773 45 S HN -0.218 8.019 8.310 -0.095 0.017 0.504 46 K N 0.001 120.313 120.400 -0.147 0.000 2.437 46 K HA 0.260 4.522 4.320 -0.097 0.000 0.205 46 K C -0.057 176.498 176.600 -0.075 0.000 1.026 46 K CA -1.845 54.371 56.287 -0.119 0.000 1.153 46 K CB -0.541 31.865 32.500 -0.157 0.000 0.863 46 K HN -0.734 7.246 8.250 -0.172 0.166 0.502 47 G N 0.496 109.257 108.800 -0.066 0.000 2.203 47 G HA2 -0.466 3.467 3.960 -0.046 0.000 0.263 47 G HA3 -0.466 3.470 3.960 -0.041 0.000 0.263 47 G C -0.786 174.085 174.900 -0.048 0.000 1.012 47 G CA 1.009 46.080 45.100 -0.049 0.000 0.749 47 G HN 0.020 8.089 8.290 -0.071 0.178 0.512 48 S N -1.806 113.858 115.700 -0.060 0.000 2.704 48 S HA 0.317 4.815 4.470 -0.045 -0.054 0.296 48 S C -1.636 172.918 174.600 -0.077 0.000 1.138 48 S CA -0.671 57.495 58.200 -0.055 0.000 0.875 48 S CB 3.787 66.961 63.200 -0.043 0.000 1.151 48 S HN -0.455 7.798 8.310 -0.072 0.014 0.500 49 K N 0.615 120.968 120.400 -0.079 0.000 2.164 49 K HA 0.540 4.777 4.320 -0.137 0.000 0.258 49 K C -2.191 174.303 176.600 -0.176 0.000 0.951 49 K CA -3.766 52.449 56.287 -0.120 0.000 0.844 49 K CB 0.093 32.538 32.500 -0.091 0.000 1.099 49 K HN 0.466 8.682 8.250 -0.058 0.000 0.435 50 P HA 0.156 4.343 4.420 -0.612 -0.135 0.286 50 P C -1.891 175.164 177.300 -0.409 0.000 1.321 50 P CA -0.235 62.409 63.100 -0.761 0.000 0.790 50 P CB -0.179 30.623 31.700 -1.496 0.000 0.897 51 L N 4.168 125.375 121.223 -0.027 0.000 2.341 51 L HA 0.540 4.995 4.340 0.023 -0.102 0.267 51 L C -1.398 175.646 176.870 0.290 0.000 1.009 51 L CA -1.914 52.979 54.840 0.088 0.000 0.819 51 L CB 4.836 46.926 42.059 0.053 0.000 1.323 51 L HN 0.394 8.675 8.230 0.085 0.000 0.425 52 c N 0.701 119.427 118.600 0.210 0.000 2.251 52 c HA 0.554 5.446 4.570 0.249 -0.172 0.323 52 c C -0.258 173.990 174.090 0.264 0.000 1.241 52 c CA -0.110 56.360 56.329 0.234 0.000 1.601 52 c CB -1.401 41.233 42.510 0.207 0.000 2.251 52 c HN 0.415 8.719 8.230 0.124 0.000 0.488 53 c N 4.521 123.269 118.600 0.248 0.000 2.771 53 c HA 0.698 5.619 4.570 0.379 -0.124 0.333 53 c C 1.107 175.303 174.090 0.176 0.000 1.267 53 c CA -1.435 55.051 56.329 0.261 0.000 1.721 53 c CB 4.228 46.837 42.510 0.165 0.000 2.222 53 c HN 0.796 9.145 8.230 0.199 0.000 0.485 54 V N -2.557 117.422 119.914 0.108 0.000 3.217 54 V HA 0.107 4.402 4.120 -0.104 -0.238 0.264 54 V C -0.879 175.204 176.094 -0.018 0.000 1.135 54 V CA 1.281 63.557 62.300 -0.041 0.000 1.142 54 V CB 0.051 31.806 31.823 -0.113 0.000 0.754 54 V HN 0.001 8.280 8.190 0.148 0.000 0.484 55 A N -1.618 121.214 122.820 0.019 0.000 2.556 55 A HA 0.436 4.756 4.320 -0.001 0.000 0.294 55 A C -3.046 174.552 177.584 0.024 0.000 1.091 55 A CA -2.107 49.937 52.037 0.011 0.000 0.704 55 A CB 1.928 20.934 19.000 0.009 0.000 1.300 55 A HN -0.731 7.391 8.150 0.044 0.054 0.406 56 P HA 0.241 4.673 4.420 0.020 0.000 0.274 56 P C -2.066 175.244 177.300 0.018 0.000 1.352 56 P CA -0.043 63.065 63.100 0.014 0.000 0.947 56 P CB 0.422 32.123 31.700 0.001 0.000 1.437 57 V N -6.369 113.557 119.914 0.021 0.000 2.994 57 V HA 0.147 4.280 4.120 0.020 0.000 0.318 57 V C -0.996 175.115 176.094 0.029 0.000 1.085 57 V CA -2.446 59.866 62.300 0.021 0.000 0.998 57 V CB 1.952 33.783 31.823 0.015 0.000 1.063 57 V HN -0.938 7.203 8.190 0.021 0.062 0.447 58 A N 2.614 125.451 122.820 0.029 0.000 2.498 58 A HA -0.125 4.385 4.320 0.038 -0.167 0.239 58 A C -0.968 176.632 177.584 0.027 0.000 1.068 58 A CA 0.557 52.613 52.037 0.032 0.000 0.766 58 A CB 0.486 19.503 19.000 0.028 0.000 1.003 58 A HN -0.029 8.136 8.150 0.026 0.000 0.497 59 D N 0.707 121.125 120.400 0.029 0.000 2.648 59 D HA 0.082 4.735 4.640 0.022 0.000 0.244 59 D C -0.799 175.516 176.300 0.025 0.000 1.244 59 D CA -0.345 53.670 54.000 0.026 0.000 0.772 59 D CB 2.766 43.583 40.800 0.027 0.000 1.379 59 D HN -0.347 8.043 8.370 0.033 0.000 0.428 60 Q N 2.088 121.901 119.800 0.021 0.000 2.046 60 Q HA -0.216 4.135 4.340 0.017 0.000 0.200 60 Q C -1.165 174.848 176.000 0.021 0.000 0.975 60 Q CA 2.467 58.281 55.803 0.019 0.000 0.836 60 Q CB 0.600 29.347 28.738 0.015 0.000 0.896 60 Q HN 0.322 8.603 8.270 0.019 0.000 0.428 61 A N -4.806 118.029 122.820 0.025 0.000 2.589 61 A HA 1.042 5.619 4.320 0.031 -0.239 0.296 61 A C -1.895 175.711 177.584 0.037 0.000 1.062 61 A CA -1.221 50.834 52.037 0.029 0.000 0.686 61 A CB 2.423 21.438 19.000 0.024 0.000 1.282 61 A HN -0.798 7.367 8.150 0.024 0.000 0.404 62 L N -3.953 117.299 121.223 0.047 0.000 2.866 62 L HA 0.459 4.829 4.340 0.050 0.000 0.262 62 L C -2.666 174.258 176.870 0.090 0.000 0.986 62 L CA -0.562 54.313 54.840 0.058 0.000 0.925 62 L CB 2.285 44.377 42.059 0.056 0.000 1.484 62 L HN 0.561 8.820 8.230 0.049 0.000 0.414 63 L N 1.283 122.576 121.223 0.117 0.000 2.410 63 L HA 0.323 4.916 4.340 0.166 -0.154 0.273 63 L C -1.436 175.633 176.870 0.332 0.000 1.144 63 L CA 0.531 55.492 54.840 0.202 0.000 0.863 63 L CB 0.118 42.302 42.059 0.208 0.000 1.140 63 L HN 0.182 8.468 8.230 0.093 0.000 0.463 64 c N 5.334 124.088 118.600 0.256 0.000 3.241 64 c HA 0.588 5.505 4.570 0.343 -0.141 0.312 64 c C -2.049 171.902 174.090 -0.232 0.000 1.350 64 c CA -1.392 55.027 56.329 0.149 0.000 1.415 64 c CB 4.496 47.059 42.510 0.088 0.000 1.770 64 c HN 0.330 8.663 8.230 0.172 0.000 0.466 65 Q N -1.237 118.336 119.800 -0.379 0.000 2.377 65 Q HA 0.505 4.623 4.340 -0.370 0.000 0.271 65 Q C -0.797 175.104 176.000 -0.165 0.000 1.077 65 Q CA -1.866 53.693 55.803 -0.408 0.000 0.820 65 Q CB 4.939 33.300 28.738 -0.629 0.000 1.347 65 Q HN 0.552 8.686 8.270 -0.227 0.000 0.444 66 K N 0.963 121.283 120.400 -0.132 0.000 2.414 66 K HA -0.122 4.149 4.320 -0.082 0.000 0.272 66 K C -0.317 176.252 176.600 -0.053 0.000 0.993 66 K CA 0.537 56.771 56.287 -0.087 0.000 0.964 66 K CB 0.374 32.823 32.500 -0.085 0.000 0.925 66 K HN 0.441 8.601 8.250 -0.150 0.000 0.487 67 A N 2.535 125.327 122.820 -0.047 0.000 2.520 67 A HA -0.082 4.306 4.320 0.112 0.000 0.235 67 A C 0.537 178.119 177.584 -0.003 0.000 1.065 67 A CA 0.084 52.134 52.037 0.021 0.000 0.764 67 A CB 0.781 19.732 19.000 -0.082 0.000 1.002 67 A HN -0.368 7.723 8.150 -0.099 0.000 0.502 68 I N -2.667 117.925 120.570 0.037 0.000 2.872 68 I HA -0.167 4.003 4.170 0.000 0.000 0.291 68 I C 1.131 177.250 176.117 0.003 0.000 1.216 68 I CA 0.973 62.282 61.300 0.016 0.000 1.424 68 I CB -0.105 37.913 38.000 0.032 0.000 1.351 68 I HN 0.456 8.711 8.210 0.075 0.000 0.592 69 G N 3.812 112.607 108.800 -0.007 0.000 2.203 69 G HA2 -0.329 3.623 3.960 -0.013 0.000 0.263 69 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.263 69 G C -0.277 174.607 174.900 -0.027 0.000 1.012 69 G CA 0.549 45.641 45.100 -0.013 0.000 0.749 69 G HN 0.352 8.637 8.290 -0.008 0.000 0.512 70 T N 0.000 114.530 114.554 -0.040 0.000 3.816 70 T HA 0.000 4.319 4.350 -0.051 0.000 0.228 70 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 70 T CB 0.000 68.814 68.868 -0.091 0.000 0.612 70 T HN 0.000 8.138 8.240 -0.039 0.078 0.658