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_B 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 4.324 4.320 0.006 0.000 0.000 1 A C 0.000 177.592 177.584 0.014 0.000 0.000 1 A CA 0.000 52.038 52.037 0.001 0.000 0.000 1 A CB 0.000 19.003 19.000 0.005 0.000 0.000 2 V N -3.705 116.211 119.914 0.005 0.000 2.490 2 V HA 0.147 4.312 4.120 0.075 0.000 0.238 2 V C -1.242 174.887 176.094 0.058 0.000 1.056 2 V CA -0.122 62.196 62.300 0.031 0.000 1.075 2 V CB 0.618 32.419 31.823 -0.037 0.000 0.746 2 V HN -0.369 7.809 8.190 -0.020 0.000 0.479 3 c N -0.284 118.329 118.600 0.022 0.000 2.397 3 c HA 0.534 5.158 4.570 0.090 0.000 0.343 3 c C -1.725 172.399 174.090 0.056 0.000 1.188 3 c CA -2.449 53.916 56.329 0.060 0.000 1.992 3 c CB -0.301 42.242 42.510 0.055 0.000 2.358 3 c HN -0.118 8.101 8.230 -0.019 0.000 0.518 4 P HA 0.200 4.652 4.420 0.054 0.000 0.274 4 P C -0.834 176.504 177.300 0.062 0.000 1.256 4 P CA -0.550 62.593 63.100 0.072 0.000 0.795 4 P CB 0.529 32.288 31.700 0.098 0.000 1.038 5 T N -5.083 109.496 114.554 0.043 0.000 2.766 5 T HA -0.149 4.216 4.350 0.025 0.000 0.295 5 T C 0.708 175.425 174.700 0.028 0.000 1.024 5 T CA -0.614 61.503 62.100 0.028 0.000 1.018 5 T CB 0.595 69.472 68.868 0.015 0.000 1.002 5 T HN -0.079 8.184 8.240 0.038 0.000 0.532 6 G N 1.062 109.865 108.800 0.006 0.000 2.488 6 G HA2 -0.269 3.675 3.960 -0.028 0.000 0.237 6 G HA3 -0.269 3.678 3.960 -0.022 0.000 0.237 6 G C -0.019 174.852 174.900 -0.049 0.000 1.209 6 G CA -0.073 45.014 45.100 -0.021 0.000 0.929 6 G HN 0.023 8.315 8.290 0.003 0.000 0.578 7 L N 2.365 123.509 121.223 -0.133 0.000 1.989 7 L HA -0.176 4.036 4.340 -0.214 0.000 0.211 7 L C 0.181 176.925 176.870 -0.212 0.000 1.071 7 L CA 2.085 56.756 54.840 -0.282 0.000 0.749 7 L CB 0.360 42.079 42.059 -0.567 0.000 0.890 7 L HN 0.190 8.341 8.230 -0.131 0.000 0.431 8 F N -5.858 114.102 119.950 0.016 0.000 2.759 8 F HA 0.126 4.669 4.527 0.026 0.000 0.322 8 F C -0.403 175.411 175.800 0.024 0.000 1.199 8 F CA -1.035 56.980 58.000 0.024 0.000 1.272 8 F CB -1.962 37.056 39.000 0.030 0.000 1.467 8 F HN 0.104 8.412 8.300 0.013 0.000 0.561 9 S N -1.244 114.551 115.700 0.159 0.000 2.548 9 S HA 0.073 4.819 4.470 0.090 -0.222 0.215 9 S C -0.094 174.542 174.600 0.060 0.000 0.976 9 S CA -0.011 58.242 58.200 0.087 0.000 0.908 9 S CB 1.709 64.933 63.200 0.040 0.000 0.781 9 S HN -0.681 7.651 8.310 0.128 0.055 0.519 10 N N 2.363 121.112 118.700 0.083 0.000 2.446 10 N HA 0.479 5.222 4.740 0.005 0.000 0.265 10 N C -2.626 172.912 175.510 0.046 0.000 0.975 10 N CA -1.964 51.111 53.050 0.042 0.000 0.928 10 N CB 1.619 40.138 38.487 0.052 0.000 1.160 10 N HN -0.810 7.647 8.380 0.128 0.000 0.495 11 P HA 0.211 4.845 4.420 0.111 -0.147 0.276 11 P C -1.642 175.710 177.300 0.086 0.000 1.235 11 P CA -0.226 62.820 63.100 -0.090 0.000 0.772 11 P CB 0.793 32.054 31.700 -0.733 0.000 0.871 12 L N 1.642 123.051 121.223 0.311 0.000 2.350 12 L HA 0.419 4.882 4.340 0.205 0.000 0.260 12 L C -1.254 175.806 176.870 0.316 0.000 1.015 12 L CA -1.624 53.366 54.840 0.249 0.000 0.821 12 L CB 4.735 46.883 42.059 0.148 0.000 1.370 12 L HN 0.468 8.966 8.230 0.446 0.000 0.416 13 c N -0.038 118.686 118.600 0.206 0.000 2.264 13 c HA 0.532 5.323 4.570 0.079 -0.173 0.324 13 c C -0.212 173.908 174.090 0.049 0.000 1.267 13 c CA -0.198 56.200 56.329 0.114 0.000 1.618 13 c CB -0.874 41.696 42.510 0.101 0.000 2.278 13 c HN 0.233 8.571 8.230 0.180 0.000 0.499 14 c N 2.931 121.537 118.600 0.009 0.000 2.614 14 c HA 0.750 5.507 4.570 0.013 -0.180 0.320 14 c C 0.756 174.836 174.090 -0.018 0.000 1.200 14 c CA -1.429 54.901 56.329 0.002 0.000 1.700 14 c CB 3.841 46.352 42.510 0.002 0.000 2.275 14 c HN 0.759 8.981 8.230 -0.014 0.000 0.492 15 A N 1.834 124.647 122.820 -0.013 0.000 1.898 15 A HA -0.139 4.167 4.320 -0.023 0.000 0.216 15 A C -0.602 176.967 177.584 -0.025 0.000 1.181 15 A CA 2.746 54.772 52.037 -0.019 0.000 0.620 15 A CB 0.457 19.450 19.000 -0.012 0.000 0.819 15 A HN 0.397 8.544 8.150 -0.005 0.000 0.442 16 T N -2.117 112.423 114.554 -0.022 0.000 2.923 16 T HA 0.129 4.460 4.350 -0.032 0.000 0.311 16 T C -2.345 172.339 174.700 -0.027 0.000 1.183 16 T CA -0.476 61.609 62.100 -0.025 0.000 1.020 16 T CB 2.403 71.260 68.868 -0.018 0.000 1.165 16 T HN -0.754 7.476 8.240 -0.017 0.000 0.482 17 N N 4.834 123.513 118.700 -0.035 0.000 2.469 17 N HA 0.211 5.054 4.740 -0.034 -0.124 0.253 17 N C -0.703 174.790 175.510 -0.028 0.000 0.970 17 N CA -0.751 52.276 53.050 -0.038 0.000 0.940 17 N CB 0.491 38.945 38.487 -0.055 0.000 1.128 17 N HN 0.184 8.542 8.380 -0.038 0.000 0.503 18 V N 6.926 126.829 119.914 -0.018 0.000 2.385 18 V HA 0.142 4.254 4.120 -0.013 0.000 0.269 18 V C -0.089 175.999 176.094 -0.010 0.000 1.043 18 V CA -1.188 61.105 62.300 -0.011 0.000 0.906 18 V CB 0.147 31.968 31.823 -0.004 0.000 0.995 18 V HN 0.639 8.820 8.190 -0.016 0.000 0.467 19 L N 4.278 125.495 121.223 -0.011 0.000 3.843 19 L HA -0.312 4.022 4.340 -0.009 0.000 0.411 19 L C -1.070 175.794 176.870 -0.010 0.000 1.205 19 L CA 0.552 55.387 54.840 -0.007 0.000 0.945 19 L CB -1.661 40.398 42.059 -0.000 0.000 1.929 19 L HN 0.841 9.063 8.230 -0.013 0.000 0.934 20 D N -6.583 113.803 120.400 -0.023 0.000 2.983 20 D HA -0.269 4.458 4.640 -0.052 -0.118 0.225 20 D C -0.405 175.873 176.300 -0.035 0.000 1.174 20 D CA 1.580 55.558 54.000 -0.037 0.000 0.831 20 D CB -0.849 39.934 40.800 -0.027 0.000 1.104 20 D HN 0.287 8.610 8.370 -0.026 0.030 0.421 21 L N -6.351 114.862 121.223 -0.017 0.000 2.688 21 L HA 0.283 4.638 4.340 0.025 0.000 0.216 21 L C -1.346 175.538 176.870 0.025 0.000 1.036 21 L CA 0.719 55.569 54.840 0.017 0.000 0.906 21 L CB 3.307 45.389 42.059 0.037 0.000 1.501 21 L HN -0.366 7.821 8.230 -0.016 0.034 0.489 22 I N -2.176 118.402 120.570 0.014 0.000 2.418 22 I HA 0.627 5.155 4.170 0.042 -0.333 0.287 22 I C -0.832 175.290 176.117 0.008 0.000 1.008 22 I CA -3.315 57.999 61.300 0.024 0.000 1.104 22 I CB 1.879 39.895 38.000 0.027 0.000 1.264 22 I HN -0.419 7.793 8.210 0.004 0.000 0.438 23 G N 6.879 115.688 108.800 0.014 0.000 2.355 23 G HA2 0.330 4.466 3.960 -0.006 0.000 0.276 23 G HA3 0.330 4.297 3.960 0.012 0.000 0.276 23 G C -1.740 173.169 174.900 0.014 0.000 1.198 23 G CA -0.678 44.427 45.100 0.007 0.000 0.876 23 G HN 0.698 9.004 8.290 0.027 0.000 0.478 24 V N 6.711 126.628 119.914 0.006 0.000 2.427 24 V HA 0.191 4.508 4.120 0.012 -0.190 0.286 24 V C -0.575 175.523 176.094 0.007 0.000 1.034 24 V CA -1.626 60.678 62.300 0.007 0.000 0.893 24 V CB 1.089 32.913 31.823 0.002 0.000 0.982 24 V HN 0.213 8.403 8.190 -0.001 0.000 0.452 25 D N 5.151 125.558 120.400 0.011 0.000 2.956 25 D HA -0.483 4.269 4.640 0.014 -0.104 0.240 25 D C -1.190 175.120 176.300 0.016 0.000 1.141 25 D CA 1.369 55.376 54.000 0.012 0.000 0.820 25 D CB -0.883 39.920 40.800 0.005 0.000 0.988 25 D HN 0.018 8.275 8.370 0.013 0.121 0.417 26 c N 0.334 118.949 118.600 0.025 0.000 2.401 26 c HA 0.347 5.107 4.570 0.036 -0.169 0.365 26 c C -0.430 173.685 174.090 0.041 0.000 1.250 26 c CA -0.858 55.493 56.329 0.037 0.000 2.131 26 c CB 1.293 43.831 42.510 0.048 0.000 2.445 26 c HN 0.086 8.332 8.230 0.026 0.000 0.550 27 K N 1.797 122.228 120.400 0.051 0.000 2.443 27 K HA 0.542 4.890 4.320 0.047 0.000 0.251 27 K C -1.482 175.165 176.600 0.078 0.000 0.972 27 K CA -1.854 54.465 56.287 0.053 0.000 0.833 27 K CB 4.168 36.693 32.500 0.041 0.000 1.317 27 K HN 0.690 8.974 8.250 0.057 0.000 0.441 28 T N -0.507 114.090 114.554 0.072 0.000 2.918 28 T HA 0.186 4.589 4.350 0.088 0.000 0.302 28 T C -1.520 173.255 174.700 0.126 0.000 1.045 28 T CA -2.709 59.441 62.100 0.083 0.000 1.114 28 T CB -0.128 68.771 68.868 0.052 0.000 0.965 28 T HN 0.030 8.305 8.240 0.059 0.000 0.540 29 P HA -0.073 4.601 4.420 0.423 0.000 0.267 29 P C -0.231 177.165 177.300 0.159 0.000 1.200 29 P CA 0.124 63.367 63.100 0.238 0.000 0.772 29 P CB 0.605 32.364 31.700 0.098 0.000 0.855 30 T N -1.250 113.480 114.554 0.294 0.000 3.105 30 T HA 0.140 4.536 4.350 0.077 0.000 0.253 30 T C -0.100 174.586 174.700 -0.023 0.000 1.047 30 T CA -0.189 61.986 62.100 0.125 0.000 0.944 30 T CB 0.026 69.000 68.868 0.177 0.000 1.016 30 T HN 0.066 8.757 8.240 0.751 0.000 0.544 31 I N -2.986 117.443 120.570 -0.236 0.000 3.074 31 I HA 0.320 4.406 4.170 -0.139 0.000 0.310 31 I C -1.561 174.417 176.117 -0.231 0.000 1.153 31 I CA -2.296 58.856 61.300 -0.247 0.000 0.993 31 I CB 2.749 40.554 38.000 -0.326 0.000 1.237 31 I HN -0.732 7.202 8.210 -0.354 0.064 0.443 32 A N 3.620 126.345 122.820 -0.158 0.000 2.477 32 A HA 0.223 4.453 4.320 -0.151 0.000 0.246 32 A C -0.582 176.902 177.584 -0.167 0.000 1.078 32 A CA -0.002 51.948 52.037 -0.145 0.000 0.770 32 A CB 0.107 19.049 19.000 -0.098 0.000 1.011 32 A HN 0.193 8.267 8.150 -0.126 0.000 0.494 33 V N -0.689 119.113 119.914 -0.186 0.000 2.313 33 V HA 0.160 4.214 4.120 -0.109 0.000 0.278 33 V C -1.660 174.369 176.094 -0.109 0.000 1.017 33 V CA -1.420 60.789 62.300 -0.151 0.000 0.823 33 V CB 0.648 32.346 31.823 -0.208 0.000 1.010 33 V HN 0.056 8.121 8.190 -0.208 0.000 0.443 34 D N 5.145 125.513 120.400 -0.053 0.000 2.234 34 D HA 0.021 4.630 4.640 -0.050 0.000 0.205 34 D C -0.167 176.126 176.300 -0.011 0.000 0.962 34 D CA 1.869 55.848 54.000 -0.036 0.000 0.855 34 D CB 0.648 41.434 40.800 -0.022 0.000 0.951 34 D HN 0.474 8.820 8.370 -0.040 0.000 0.500 35 T N -8.138 106.428 114.554 0.020 0.000 2.865 35 T HA 0.282 4.654 4.350 0.036 0.000 0.294 35 T C 0.852 175.615 174.700 0.107 0.000 1.119 35 T CA -2.910 59.218 62.100 0.047 0.000 1.007 35 T CB 3.124 72.016 68.868 0.040 0.000 1.225 35 T HN -0.705 7.551 8.240 0.027 0.000 0.515 36 G N 0.105 108.976 108.800 0.117 0.000 2.440 36 G HA2 -0.304 3.819 3.960 0.272 0.000 0.218 36 G HA3 -0.304 3.866 3.960 0.125 -0.135 0.218 36 G C 0.571 175.552 174.900 0.135 0.000 1.154 36 G CA 2.176 47.376 45.100 0.167 0.000 0.767 36 G HN 0.669 9.012 8.290 0.087 0.000 0.552 37 A N 1.993 124.863 122.820 0.084 0.000 1.930 37 A HA -0.119 4.226 4.320 0.042 0.000 0.217 37 A C 2.353 179.989 177.584 0.087 0.000 1.175 37 A CA 2.545 54.618 52.037 0.060 0.000 0.627 37 A CB -0.624 18.402 19.000 0.042 0.000 0.815 37 A HN 0.059 8.252 8.150 0.072 0.000 0.443 38 I N -0.826 119.807 120.570 0.104 0.000 2.179 38 I HA -0.529 3.700 4.170 0.098 0.000 0.242 38 I C 1.482 177.725 176.117 0.210 0.000 1.088 38 I CA 3.884 65.254 61.300 0.116 0.000 1.357 38 I CB -0.103 37.942 38.000 0.074 0.000 1.051 38 I HN -0.795 7.471 8.210 0.094 0.000 0.409 39 F N 0.747 120.718 119.950 0.034 0.000 2.095 39 F HA -0.466 4.102 4.527 0.069 0.000 0.298 39 F C 1.453 177.296 175.800 0.071 0.000 1.104 39 F CA 1.853 59.885 58.000 0.054 0.000 1.232 39 F CB -0.604 38.412 39.000 0.027 0.000 0.987 39 F HN -0.359 8.129 8.300 0.312 0.000 0.475 40 Q N -0.251 119.568 119.800 0.033 0.000 2.077 40 Q HA -0.467 3.741 4.340 -0.219 0.000 0.206 40 Q C 2.130 178.127 176.000 -0.006 0.000 0.989 40 Q CA 2.982 58.733 55.803 -0.087 0.000 0.853 40 Q CB -0.651 28.044 28.738 -0.071 0.000 0.907 40 Q HN 0.024 8.348 8.270 0.089 0.000 0.418 41 A N -1.628 121.228 122.820 0.059 0.000 1.902 41 A HA -0.333 4.003 4.320 0.026 0.000 0.217 41 A C 2.054 179.691 177.584 0.089 0.000 1.181 41 A CA 2.921 54.995 52.037 0.061 0.000 0.623 41 A CB -0.928 18.113 19.000 0.069 0.000 0.818 41 A HN -0.270 7.925 8.150 0.075 0.000 0.443 42 H N -0.041 119.066 119.070 0.061 0.000 2.326 42 H HA -0.234 4.354 4.556 0.053 0.000 0.301 42 H C 2.507 177.869 175.328 0.057 0.000 1.081 42 H CA 4.004 60.095 56.048 0.072 0.000 1.334 42 H CB 0.103 29.937 29.762 0.120 0.000 1.385 42 H HN -0.321 8.121 8.280 0.270 0.000 0.504 43 c N -0.619 118.004 118.600 0.039 0.000 2.429 43 c HA -0.235 4.265 4.570 -0.116 0.000 0.277 43 c C 2.117 176.145 174.090 -0.104 0.000 1.262 43 c CA 3.621 59.908 56.329 -0.070 0.000 1.733 43 c CB -2.300 40.169 42.510 -0.067 0.000 2.010 43 c HN -0.203 8.125 8.230 0.163 0.000 0.483 44 A N -0.444 122.332 122.820 -0.074 0.000 1.972 44 A HA -0.163 4.248 4.320 -0.068 -0.132 0.219 44 A C 2.364 179.908 177.584 -0.068 0.000 1.169 44 A CA 2.885 54.883 52.037 -0.065 0.000 0.635 44 A CB -0.514 18.458 19.000 -0.047 0.000 0.810 44 A HN 0.262 8.379 8.150 -0.056 0.000 0.446 45 S N -2.509 113.141 115.700 -0.083 0.000 2.515 45 S HA -0.143 4.296 4.470 -0.051 0.000 0.231 45 S C 0.894 175.433 174.600 -0.101 0.000 0.987 45 S CA 2.739 60.892 58.200 -0.078 0.000 0.936 45 S CB -0.140 63.017 63.200 -0.070 0.000 0.766 45 S HN -0.267 7.876 8.310 -0.087 0.115 0.528 46 K N -0.441 119.876 120.400 -0.140 0.000 2.374 46 K HA 0.209 4.468 4.320 -0.103 0.000 0.196 46 K C 0.316 176.871 176.600 -0.075 0.000 1.023 46 K CA -1.285 54.929 56.287 -0.121 0.000 1.103 46 K CB 0.132 32.537 32.500 -0.160 0.000 0.848 46 K HN -0.716 7.259 8.250 -0.156 0.182 0.528 47 G N -0.374 108.387 108.800 -0.065 0.000 2.137 47 G HA2 -0.323 3.610 3.960 -0.044 0.000 0.237 47 G HA3 -0.323 3.612 3.960 -0.041 0.000 0.237 47 G C -0.925 173.947 174.900 -0.047 0.000 1.002 47 G CA 0.314 45.385 45.100 -0.048 0.000 0.702 47 G HN -0.293 7.789 8.290 -0.070 0.166 0.515 48 S N -1.351 114.313 115.700 -0.060 0.000 2.806 48 S HA 0.342 4.841 4.470 -0.049 -0.058 0.306 48 S C -1.980 172.573 174.600 -0.078 0.000 1.167 48 S CA -0.825 57.340 58.200 -0.057 0.000 0.847 48 S CB 3.958 67.130 63.200 -0.046 0.000 1.216 48 S HN -0.377 7.891 8.310 -0.069 0.000 0.532 49 K N -0.038 120.308 120.400 -0.089 0.000 2.371 49 K HA 0.531 4.761 4.320 -0.150 0.000 0.251 49 K C -2.558 173.918 176.600 -0.206 0.000 0.934 49 K CA -2.797 53.408 56.287 -0.136 0.000 0.798 49 K CB 2.260 34.694 32.500 -0.110 0.000 1.204 49 K HN 0.182 8.389 8.250 -0.070 0.000 0.427 50 P HA 0.069 4.234 4.420 -0.690 -0.159 0.287 50 P C -1.784 175.255 177.300 -0.435 0.000 1.281 50 P CA -0.238 62.383 63.100 -0.798 0.000 0.781 50 P CB 0.320 31.044 31.700 -1.627 0.000 0.903 51 L N 3.052 124.204 121.223 -0.118 0.000 2.393 51 L HA 0.403 4.706 4.340 -0.062 0.000 0.260 51 L C -1.553 175.436 176.870 0.199 0.000 1.002 51 L CA -1.488 53.353 54.840 0.002 0.000 0.818 51 L CB 5.202 47.246 42.059 -0.026 0.000 1.369 51 L HN 0.305 8.546 8.230 0.018 0.000 0.412 52 c N 0.528 119.185 118.600 0.094 0.000 2.273 52 c HA 0.536 5.386 4.570 0.194 -0.164 0.328 52 c C -0.256 173.901 174.090 0.112 0.000 1.275 52 c CA 0.038 56.446 56.329 0.132 0.000 1.704 52 c CB -1.359 41.217 42.510 0.111 0.000 2.326 52 c HN 0.230 8.453 8.230 -0.012 0.000 0.517 53 c N 4.017 122.742 118.600 0.208 0.000 2.973 53 c HA 0.618 5.509 4.570 0.359 -0.106 0.329 53 c C 0.879 175.134 174.090 0.276 0.000 1.327 53 c CA -1.332 55.159 56.329 0.270 0.000 1.632 53 c CB 4.463 47.068 42.510 0.158 0.000 2.098 53 c HN 0.794 9.135 8.230 0.185 0.000 0.469 54 V N -2.551 117.503 119.914 0.233 0.000 3.217 54 V HA 0.131 4.510 4.120 0.074 -0.214 0.264 54 V C -0.831 175.299 176.094 0.059 0.000 1.135 54 V CA 1.222 63.582 62.300 0.100 0.000 1.142 54 V CB 0.223 32.068 31.823 0.035 0.000 0.754 54 V HN 0.078 8.416 8.190 0.246 0.000 0.484 55 A N -0.686 122.176 122.820 0.071 0.000 2.498 55 A HA 0.390 4.730 4.320 0.034 0.000 0.298 55 A C -2.515 175.098 177.584 0.049 0.000 1.075 55 A CA -2.460 49.604 52.037 0.046 0.000 0.714 55 A CB 1.723 20.745 19.000 0.037 0.000 1.299 55 A HN -0.662 7.494 8.150 0.092 0.049 0.407 56 P HA 0.239 4.679 4.420 0.034 0.000 0.248 56 P C -1.931 175.386 177.300 0.027 0.000 1.708 56 P CA -0.122 62.995 63.100 0.028 0.000 1.062 56 P CB 0.087 31.796 31.700 0.014 0.000 1.562 57 V N -6.789 113.145 119.914 0.032 0.000 3.040 57 V HA 0.248 4.384 4.120 0.028 0.000 0.312 57 V C -1.771 174.344 176.094 0.035 0.000 1.115 57 V CA -3.103 59.214 62.300 0.029 0.000 0.998 57 V CB 3.062 34.898 31.823 0.022 0.000 1.042 57 V HN -0.691 7.434 8.190 0.036 0.087 0.433 58 A N 1.947 124.786 122.820 0.032 0.000 2.498 58 A HA -0.183 4.316 4.320 0.038 -0.156 0.239 58 A C -1.060 176.542 177.584 0.030 0.000 1.068 58 A CA 0.575 52.632 52.037 0.033 0.000 0.766 58 A CB 0.096 19.113 19.000 0.028 0.000 1.003 58 A HN -0.034 8.133 8.150 0.029 0.000 0.497 59 D N 1.074 121.493 120.400 0.031 0.000 2.803 59 D HA 0.067 4.721 4.640 0.024 0.000 0.218 59 D C -0.495 175.820 176.300 0.026 0.000 1.245 59 D CA -0.366 53.651 54.000 0.028 0.000 0.821 59 D CB 2.776 43.596 40.800 0.033 0.000 1.626 59 D HN -0.248 8.141 8.370 0.033 0.000 0.487 60 Q N 2.231 122.044 119.800 0.021 0.000 2.297 60 Q HA -0.118 4.231 4.340 0.016 0.000 0.204 60 Q C -0.336 175.675 176.000 0.019 0.000 0.962 60 Q CA 1.972 57.786 55.803 0.017 0.000 0.879 60 Q CB 0.475 29.222 28.738 0.014 0.000 0.947 60 Q HN 0.376 8.657 8.270 0.020 0.000 0.462 61 A N -1.946 120.888 122.820 0.023 0.000 2.667 61 A HA 0.522 5.046 4.320 0.024 -0.189 0.291 61 A C -1.877 175.728 177.584 0.035 0.000 1.123 61 A CA -0.286 51.767 52.037 0.025 0.000 0.832 61 A CB 1.754 20.767 19.000 0.021 0.000 1.396 61 A HN -0.447 8.210 8.150 0.025 -0.493 0.401 62 L N 4.791 126.040 121.223 0.044 0.000 2.356 62 L HA 0.411 4.786 4.340 0.058 0.000 0.277 62 L C -1.290 175.633 176.870 0.088 0.000 0.996 62 L CA -1.517 53.360 54.840 0.061 0.000 0.822 62 L CB 4.222 46.319 42.059 0.063 0.000 1.256 62 L HN 0.376 8.630 8.230 0.040 0.000 0.413 63 L N 5.302 126.598 121.223 0.122 0.000 2.513 63 L HA 0.022 4.618 4.340 0.168 -0.155 0.272 63 L C -1.429 175.639 176.870 0.331 0.000 1.187 63 L CA 1.133 56.096 54.840 0.204 0.000 0.895 63 L CB -0.112 42.062 42.059 0.191 0.000 1.147 63 L HN 0.117 8.410 8.230 0.105 0.000 0.483 64 c N 5.837 124.564 118.600 0.211 0.000 3.236 64 c HA 0.597 5.312 4.570 0.021 -0.132 0.312 64 c C -2.299 171.402 174.090 -0.649 0.000 1.374 64 c CA -1.362 54.918 56.329 -0.081 0.000 1.455 64 c CB 4.563 47.044 42.510 -0.049 0.000 1.834 64 c HN 0.416 8.740 8.230 0.157 0.000 0.460 65 Q N -1.017 118.262 119.800 -0.868 0.000 2.345 65 Q HA 0.369 4.362 4.340 -0.578 0.000 0.275 65 Q C -1.735 174.055 176.000 -0.350 0.000 1.063 65 Q CA -1.195 54.154 55.803 -0.757 0.000 0.819 65 Q CB 4.633 32.602 28.738 -1.281 0.000 1.356 65 Q HN 0.552 8.426 8.270 -0.660 0.000 0.418 66 K N 5.597 125.863 120.400 -0.222 0.000 2.524 66 K HA -0.246 3.994 4.320 -0.134 0.000 0.279 66 K C -0.406 176.136 176.600 -0.097 0.000 0.993 66 K CA 1.358 57.562 56.287 -0.139 0.000 1.030 66 K CB 0.463 32.900 32.500 -0.106 0.000 0.891 66 K HN 0.506 8.625 8.250 -0.219 0.000 0.488 67 A N 6.694 129.477 122.820 -0.061 0.000 2.454 67 A HA 0.018 4.373 4.320 0.057 0.000 0.260 67 A C -0.519 177.067 177.584 0.002 0.000 1.106 67 A CA -0.261 51.787 52.037 0.019 0.000 0.780 67 A CB 0.791 19.835 19.000 0.074 0.000 1.044 67 A HN 0.190 8.282 8.150 -0.097 0.000 0.498 68 I N -0.033 120.556 120.570 0.031 0.000 2.696 68 I HA -0.129 4.043 4.170 0.003 0.000 0.284 68 I C 1.004 177.140 176.117 0.032 0.000 1.129 68 I CA -0.100 61.213 61.300 0.022 0.000 1.410 68 I CB 0.761 38.777 38.000 0.026 0.000 1.399 68 I HN 0.068 8.307 8.210 0.048 0.000 0.579 69 G N 3.826 112.635 108.800 0.014 0.000 2.390 69 G HA2 -0.316 3.648 3.960 0.006 0.000 0.299 69 G HA3 -0.316 3.658 3.960 0.023 0.000 0.299 69 G C -0.494 174.414 174.900 0.014 0.000 1.002 69 G CA 0.737 45.846 45.100 0.015 0.000 0.979 69 G HN 0.537 8.831 8.290 0.006 0.000 0.513 70 T N 0.000 114.544 114.554 -0.017 0.000 3.816 70 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 70 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 70 T CB 0.000 68.791 68.868 -0.129 0.000 0.612 70 T HN 0.000 8.213 8.240 -0.024 0.012 0.658