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 6fd1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 4.431 4.320 0.184 0.000 0.244 1 A C 0.000 177.649 177.584 0.108 0.000 1.274 1 A CA 0.000 52.114 52.037 0.128 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 F N -0.381 119.582 119.950 0.023 0.000 2.403 2 F HA 0.580 5.270 4.527 0.077 -0.117 0.326 2 F C 0.137 175.965 175.800 0.047 0.000 1.081 2 F CA -0.628 57.401 58.000 0.047 0.000 1.041 2 F CB 2.591 41.615 39.000 0.040 0.000 1.234 2 F HN -0.405 8.151 8.300 0.427 0.000 0.503 3 V N 0.490 120.532 119.914 0.213 0.000 2.686 3 V HA 0.174 4.506 4.120 0.159 -0.117 0.306 3 V C -1.559 174.684 176.094 0.249 0.000 1.065 3 V CA -1.499 60.917 62.300 0.192 0.000 0.894 3 V CB 3.510 35.433 31.823 0.167 0.000 1.004 3 V HN 0.718 9.054 8.190 0.242 0.000 0.424 4 V N 8.771 128.818 119.914 0.222 0.000 2.498 4 V HA 0.016 4.274 4.120 0.230 0.000 0.279 4 V C -0.257 176.006 176.094 0.283 0.000 1.048 4 V CA 0.641 63.072 62.300 0.217 0.000 0.967 4 V CB 0.209 32.055 31.823 0.038 0.000 0.988 4 V HN 0.198 8.802 8.190 0.186 -0.302 0.473 5 T N 1.879 116.510 114.554 0.127 0.000 2.768 5 T HA 0.224 4.011 4.350 -0.939 0.000 0.268 5 T C -0.230 174.146 174.700 -0.539 0.000 0.969 5 T CA -2.674 59.153 62.100 -0.455 0.000 1.008 5 T CB 3.281 71.995 68.868 -0.257 0.000 1.371 5 T HN -0.021 8.329 8.240 0.183 0.000 0.587 6 D N 0.220 120.059 120.400 -0.934 0.000 2.149 6 D HA -0.322 4.047 4.640 -0.452 0.000 0.198 6 D C 1.405 177.691 176.300 -0.025 0.000 0.990 6 D CA 4.154 57.895 54.000 -0.432 0.000 0.839 6 D CB 0.189 40.892 40.800 -0.162 0.000 0.948 6 D HN 0.208 7.976 8.370 -1.003 0.000 0.460 7 N N -1.687 117.041 118.700 0.048 0.000 2.512 7 N HA -0.205 4.622 4.740 0.144 0.000 0.183 7 N C 1.493 177.112 175.510 0.182 0.000 1.073 7 N CA 1.796 54.928 53.050 0.138 0.000 0.911 7 N CB -0.166 38.410 38.487 0.149 0.000 0.964 7 N HN 0.061 8.425 8.380 0.020 0.029 0.447 8 C N -0.414 119.028 119.300 0.237 0.000 2.425 8 C HA -0.255 4.338 4.460 0.222 0.000 0.277 8 C C 0.136 175.284 174.990 0.264 0.000 1.280 8 C CA 1.143 60.335 59.018 0.289 0.000 1.744 8 C CB -1.075 26.893 27.740 0.380 0.000 1.989 8 C HN -0.692 7.638 8.230 0.237 0.042 0.491 9 I N 1.115 121.842 120.570 0.262 0.000 2.752 9 I HA -0.361 4.136 4.170 0.189 -0.214 0.289 9 I C -0.093 176.003 176.117 -0.036 0.000 1.197 9 I CA 2.128 63.495 61.300 0.112 0.000 1.432 9 I CB -0.287 37.700 38.000 -0.021 0.000 1.359 9 I HN -0.691 7.648 8.210 0.253 0.022 0.571 10 K N 0.707 121.020 120.400 -0.144 0.000 3.407 10 K HA -0.518 3.611 4.320 -0.319 0.000 0.312 10 K C 0.107 176.587 176.600 -0.199 0.000 1.302 10 K CA 2.192 58.276 56.287 -0.338 0.000 0.931 10 K CB -2.139 29.827 32.500 -0.891 0.000 1.257 10 K HN 0.297 8.497 8.250 -0.083 0.000 0.454 11 C N -2.562 116.652 119.300 -0.143 0.000 2.617 11 C HA 0.067 4.316 4.460 -0.352 0.000 0.297 11 C C -0.961 173.779 174.990 -0.417 0.000 1.689 11 C CA 0.909 59.730 59.018 -0.327 0.000 2.073 11 C CB 2.591 30.158 27.740 -0.289 0.000 1.751 11 C HN 0.015 8.108 8.230 -0.080 0.089 0.731 12 K N -0.228 120.047 120.400 -0.207 0.000 3.419 12 K HA -0.420 3.881 4.320 -0.031 0.000 0.272 12 K C 0.257 176.770 176.600 -0.146 0.000 0.973 12 K CA 0.662 56.882 56.287 -0.111 0.000 0.749 12 K CB -1.408 31.046 32.500 -0.077 0.000 1.403 12 K HN -0.197 7.992 8.250 -0.102 0.000 0.456 13 Y N -1.679 118.610 120.300 -0.018 0.000 2.242 13 Y HA -0.326 4.209 4.550 -0.024 0.000 0.291 13 Y C 1.367 177.224 175.900 -0.072 0.000 1.137 13 Y CA 3.117 61.196 58.100 -0.036 0.000 1.181 13 Y CB 0.009 38.451 38.460 -0.030 0.000 0.989 13 Y HN 0.406 8.687 8.280 0.002 0.000 0.527 14 T N -7.313 107.262 114.554 0.036 0.000 5.888 14 T HA -0.492 3.760 4.350 -0.162 0.000 0.275 14 T C 0.482 175.110 174.700 -0.121 0.000 2.123 14 T CA 1.298 63.342 62.100 -0.093 0.000 3.523 14 T CB -2.134 66.675 68.868 -0.099 0.000 1.240 14 T HN 0.234 8.481 8.240 0.053 0.025 1.133 15 D N 1.762 122.122 120.400 -0.067 0.000 2.182 15 D HA -0.228 4.492 4.640 -0.089 -0.133 0.201 15 D C 1.642 177.840 176.300 -0.170 0.000 0.986 15 D CA 4.076 58.017 54.000 -0.100 0.000 0.847 15 D CB -0.413 40.337 40.800 -0.083 0.000 0.942 15 D HN 0.220 8.525 8.370 0.005 0.067 0.467 16 C N -4.074 115.074 119.300 -0.253 0.000 2.413 16 C HA -0.149 4.185 4.460 -0.211 0.000 0.277 16 C C 2.020 176.707 174.990 -0.506 0.000 1.265 16 C CA 2.044 60.842 59.018 -0.367 0.000 1.752 16 C CB -1.613 25.814 27.740 -0.522 0.000 1.998 16 C HN 0.076 8.133 8.230 -0.230 0.034 0.489 17 V N -0.286 119.278 119.914 -0.584 0.000 2.626 17 V HA -0.258 3.548 4.120 -0.523 0.000 0.252 17 V C 1.659 177.653 176.094 -0.167 0.000 1.067 17 V CA 2.761 64.800 62.300 -0.435 0.000 1.081 17 V CB -0.904 30.717 31.823 -0.337 0.000 0.686 17 V HN -0.655 7.192 8.190 -0.522 0.030 0.468 18 E N -0.854 119.257 120.200 -0.147 0.000 2.150 18 E HA -0.219 4.087 4.350 -0.072 0.000 0.193 18 E C 0.839 177.405 176.600 -0.058 0.000 0.985 18 E CA 2.441 58.790 56.400 -0.085 0.000 0.814 18 E CB -0.189 29.464 29.700 -0.078 0.000 0.752 18 E HN -0.576 7.632 8.360 -0.179 0.045 0.466 19 V N -7.357 112.523 119.914 -0.057 0.000 3.647 19 V HA 0.141 4.242 4.120 -0.032 0.000 0.279 19 V C 0.088 176.182 176.094 -0.000 0.000 1.314 19 V CA -1.433 60.848 62.300 -0.032 0.000 1.125 19 V CB -0.311 31.487 31.823 -0.041 0.000 0.907 19 V HN -0.635 7.508 8.190 -0.079 0.000 0.434 20 C N 4.584 123.907 119.300 0.040 0.000 2.555 20 C HA 0.262 4.770 4.460 0.081 0.000 0.385 20 C C 0.330 175.347 174.990 0.045 0.000 1.296 20 C CA -2.008 57.067 59.018 0.095 0.000 1.757 20 C CB -0.339 27.557 27.740 0.261 0.000 2.445 20 C HN -0.471 7.612 8.230 0.023 0.161 0.571 21 P HA 0.023 4.445 4.420 0.003 0.000 0.229 21 P C -0.756 176.550 177.300 0.009 0.000 1.160 21 P CA 1.430 64.534 63.100 0.006 0.000 0.777 21 P CB -0.157 31.540 31.700 -0.005 0.000 0.814 22 V N -6.757 113.166 119.914 0.015 0.000 3.380 22 V HA 0.252 4.375 4.120 0.005 0.000 0.307 22 V C -0.934 175.168 176.094 0.013 0.000 1.434 22 V CA -1.186 61.120 62.300 0.009 0.000 1.075 22 V CB 0.910 32.734 31.823 0.001 0.000 0.954 22 V HN -0.736 7.418 8.190 0.023 0.050 0.444 23 D N 0.369 120.788 120.400 0.031 0.000 2.737 23 D HA -0.301 4.376 4.640 0.061 0.000 0.238 23 D C -0.216 176.072 176.300 -0.019 0.000 1.157 23 D CA 1.485 55.498 54.000 0.021 0.000 0.694 23 D CB -2.055 38.737 40.800 -0.014 0.000 1.021 23 D HN -0.423 7.975 8.370 0.045 0.000 0.420 24 C N -6.915 112.389 119.300 0.008 0.000 2.647 24 C HA 0.294 4.926 4.460 0.086 -0.119 0.296 24 C C -1.107 173.833 174.990 -0.084 0.000 1.403 24 C CA -2.494 56.532 59.018 0.014 0.000 1.781 24 C CB 0.239 27.994 27.740 0.026 0.000 2.464 24 C HN -0.581 7.677 8.230 0.048 0.000 0.559 25 F N 0.721 120.597 119.950 -0.123 0.000 2.404 25 F HA 0.878 5.671 4.527 0.105 -0.203 0.339 25 F C -0.914 174.674 175.800 -0.353 0.000 1.105 25 F CA -1.443 56.510 58.000 -0.078 0.000 1.087 25 F CB 2.414 41.373 39.000 -0.068 0.000 1.143 25 F HN -0.443 7.864 8.300 0.114 0.061 0.491 26 Y N 0.869 121.347 120.300 0.296 0.000 2.425 26 Y HA 0.427 5.263 4.550 0.236 -0.144 0.344 26 Y C -1.579 174.512 175.900 0.318 0.000 0.969 26 Y CA -1.602 56.671 58.100 0.288 0.000 1.052 26 Y CB 3.776 42.417 38.460 0.303 0.000 1.215 26 Y HN 0.709 9.277 8.280 0.481 0.000 0.451 27 E N 3.176 123.533 120.200 0.262 0.000 2.151 27 E HA 0.312 4.619 4.350 -0.072 0.000 0.275 27 E C -1.356 174.812 176.600 -0.721 0.000 0.936 27 E CA -1.738 54.603 56.400 -0.098 0.000 0.777 27 E CB 3.614 33.246 29.700 -0.114 0.000 1.108 27 E HN 0.076 8.610 8.360 0.290 0.000 0.401 28 G N 3.808 111.881 108.800 -1.210 0.000 2.597 28 G HA2 0.575 3.206 3.960 -2.214 0.000 0.317 28 G HA3 0.575 2.993 3.960 -2.570 0.000 0.317 28 G C -1.952 172.541 174.900 -0.680 0.000 1.230 28 G CA -2.443 41.550 45.100 -1.844 0.000 0.996 28 G HN 0.235 8.078 8.290 -0.745 0.000 0.490 29 P HA -0.116 4.179 4.420 -0.209 0.000 0.218 29 P C -1.345 175.871 177.300 -0.140 0.000 1.148 29 P CA 1.993 64.965 63.100 -0.213 0.000 0.822 29 P CB 0.515 32.139 31.700 -0.126 0.000 0.784 30 N N -6.767 111.884 118.700 -0.081 0.000 2.307 30 N HA -0.013 4.691 4.740 -0.061 0.000 0.248 30 N C -2.286 173.309 175.510 0.141 0.000 1.322 30 N CA -1.106 51.931 53.050 -0.023 0.000 0.861 30 N CB 0.274 38.721 38.487 -0.066 0.000 1.303 30 N HN 0.047 8.358 8.380 -0.072 0.025 0.498 31 F N -0.966 118.955 119.950 -0.049 0.000 2.719 31 F HA 0.296 4.879 4.527 0.093 0.000 0.309 31 F C -3.075 172.803 175.800 0.130 0.000 1.138 31 F CA -0.267 57.795 58.000 0.103 0.000 0.943 31 F CB 3.238 42.410 39.000 0.287 0.000 1.304 31 F HN -1.030 7.309 8.300 0.064 0.000 0.445 32 L N 2.833 123.885 121.223 -0.285 0.000 2.333 32 L HA 0.848 5.379 4.340 0.062 -0.154 0.269 32 L C -1.449 175.210 176.870 -0.351 0.000 1.010 32 L CA -2.140 52.623 54.840 -0.127 0.000 0.818 32 L CB 3.686 45.763 42.059 0.030 0.000 1.306 32 L HN -0.310 7.632 8.230 -0.479 0.000 0.430 33 V N -3.496 116.479 119.914 0.101 0.000 3.040 33 V HA 0.535 4.719 4.120 -0.064 -0.102 0.312 33 V C -2.052 174.116 176.094 0.124 0.000 1.115 33 V CA -2.808 59.533 62.300 0.069 0.000 0.998 33 V CB 3.934 35.825 31.823 0.112 0.000 1.042 33 V HN 0.741 9.111 8.190 0.300 0.000 0.433 34 I N 1.129 121.691 120.570 -0.014 0.000 2.336 34 I HA 0.175 4.340 4.170 -0.289 -0.169 0.292 34 I C -1.090 175.048 176.117 0.035 0.000 0.991 34 I CA -1.213 59.998 61.300 -0.150 0.000 1.227 34 I CB 2.017 39.866 38.000 -0.252 0.000 1.366 34 I HN -0.164 8.358 8.210 0.010 -0.307 0.466 35 H N 9.013 128.107 119.070 0.040 0.000 3.017 35 H HA 0.250 4.780 4.556 -0.044 0.000 0.276 35 H C -0.605 174.720 175.328 -0.006 0.000 1.062 35 H CA -1.019 55.033 56.048 0.007 0.000 1.486 35 H CB 1.951 31.747 29.762 0.058 0.000 1.507 35 H HN 0.085 8.538 8.280 0.288 0.000 0.508 36 P HA 0.026 4.511 4.420 0.109 0.000 0.222 36 P C -0.323 177.075 177.300 0.164 0.000 1.153 36 P CA 1.536 64.715 63.100 0.133 0.000 0.798 36 P CB 0.491 32.222 31.700 0.052 0.000 0.796 37 D N -2.979 117.579 120.400 0.262 0.000 2.277 37 D HA -0.057 4.634 4.640 0.085 0.000 0.208 37 D C 0.949 177.260 176.300 0.020 0.000 0.962 37 D CA 1.409 55.479 54.000 0.116 0.000 0.865 37 D CB -0.133 40.736 40.800 0.116 0.000 0.939 37 D HN -0.307 8.334 8.370 0.451 0.000 0.510 38 E N -1.747 118.433 120.200 -0.032 0.000 2.122 38 E HA -0.025 4.275 4.350 -0.083 0.000 0.190 38 E C 0.650 177.249 176.600 -0.002 0.000 0.977 38 E CA 0.354 56.710 56.400 -0.073 0.000 0.820 38 E CB 0.710 30.323 29.700 -0.146 0.000 0.770 38 E HN -0.438 7.941 8.360 0.033 0.000 0.462 39 C N 0.160 119.481 119.300 0.034 0.000 2.563 39 C HA -0.213 4.248 4.460 0.001 0.000 0.411 39 C C 0.521 175.538 174.990 0.045 0.000 1.386 39 C CA 1.332 60.369 59.018 0.031 0.000 1.703 39 C CB -0.048 27.730 27.740 0.062 0.000 2.596 39 C HN -0.508 7.761 8.230 0.065 0.000 0.605 40 I N 1.325 121.914 120.570 0.032 0.000 3.976 40 I HA 0.202 4.398 4.170 0.044 0.000 0.337 40 I C -0.900 175.253 176.117 0.060 0.000 1.359 40 I CA -1.073 60.249 61.300 0.037 0.000 1.098 40 I CB 0.207 38.215 38.000 0.014 0.000 1.027 40 I HN 0.108 8.326 8.210 0.013 0.000 0.394 41 D N -1.049 119.413 120.400 0.102 0.000 2.870 41 D HA -0.365 4.492 4.640 0.361 0.000 0.228 41 D C 0.506 176.828 176.300 0.038 0.000 1.147 41 D CA 1.555 55.680 54.000 0.209 0.000 0.757 41 D CB -1.930 39.031 40.800 0.269 0.000 1.091 41 D HN -0.368 7.999 8.370 0.100 0.062 0.429 42 C N -4.441 114.799 119.300 -0.099 0.000 2.456 42 C HA -0.141 4.289 4.460 -0.051 0.000 0.279 42 C C 0.757 175.616 174.990 -0.219 0.000 1.427 42 C CA -0.424 58.525 59.018 -0.114 0.000 1.778 42 C CB -0.545 27.140 27.740 -0.092 0.000 1.842 42 C HN 0.131 8.277 8.230 -0.101 0.023 0.531 43 A N -1.331 121.159 122.820 -0.550 0.000 3.172 43 A HA -0.359 2.995 4.320 -1.610 0.000 0.263 43 A C -0.070 177.283 177.584 -0.386 0.000 1.215 43 A CA 0.995 52.585 52.037 -0.744 0.000 1.065 43 A CB -1.971 16.898 19.000 -0.218 0.000 1.148 43 A HN -0.062 7.619 8.150 -0.712 0.041 0.904 44 L N -2.728 118.333 121.223 -0.271 0.000 2.217 44 L HA -0.288 3.981 4.340 -0.118 0.000 0.211 44 L C 1.152 177.955 176.870 -0.111 0.000 1.107 44 L CA 1.969 56.724 54.840 -0.142 0.000 0.783 44 L CB -0.322 41.682 42.059 -0.092 0.000 0.919 44 L HN -0.533 7.472 8.230 -0.284 0.055 0.442 45 C N -6.364 112.866 119.300 -0.116 0.000 2.446 45 C HA -0.199 4.246 4.460 -0.024 0.000 0.279 45 C C 1.245 176.220 174.990 -0.025 0.000 1.366 45 C CA 0.170 59.175 59.018 -0.021 0.000 1.763 45 C CB -1.564 26.270 27.740 0.157 0.000 1.929 45 C HN -0.035 8.062 8.230 -0.178 0.025 0.509 46 E N 1.911 122.076 120.200 -0.058 0.000 2.038 46 E HA -0.108 4.262 4.350 0.034 0.000 0.195 46 E C -0.171 176.406 176.600 -0.038 0.000 1.000 46 E CA 4.083 60.483 56.400 0.001 0.000 0.803 46 E CB -1.786 27.969 29.700 0.092 0.000 0.750 46 E HN -0.568 7.664 8.360 -0.142 0.043 0.448 47 P HA -0.034 4.353 4.420 -0.055 0.000 0.233 47 P C -0.185 177.078 177.300 -0.062 0.000 1.167 47 P CA 0.866 63.934 63.100 -0.052 0.000 0.770 47 P CB -0.493 31.181 31.700 -0.044 0.000 0.837 48 E N -1.391 118.772 120.200 -0.063 0.000 2.299 48 E HA -0.032 4.271 4.350 -0.078 0.000 0.193 48 E C -0.179 176.367 176.600 -0.089 0.000 0.998 48 E CA 0.198 56.552 56.400 -0.076 0.000 0.851 48 E CB 0.269 29.924 29.700 -0.076 0.000 0.795 48 E HN -0.463 7.694 8.360 -0.057 0.169 0.492 49 C N 2.382 121.640 119.300 -0.071 0.000 2.555 49 C HA 0.357 4.783 4.460 -0.056 0.000 0.385 49 C C -0.604 174.322 174.990 -0.108 0.000 1.296 49 C CA -2.957 56.026 59.018 -0.059 0.000 1.757 49 C CB 0.087 27.824 27.740 -0.004 0.000 2.445 49 C HN -0.673 7.485 8.230 -0.058 0.038 0.571 50 P HA -0.120 4.146 4.420 -0.257 0.000 0.223 50 P C -0.281 176.915 177.300 -0.174 0.000 1.151 50 P CA 1.618 64.505 63.100 -0.354 0.000 0.787 50 P CB 0.046 31.224 31.700 -0.869 0.000 0.788 51 A N -5.115 117.715 122.820 0.018 0.000 2.208 51 A HA -0.048 4.384 4.320 0.186 0.000 0.209 51 A C -1.199 176.432 177.584 0.079 0.000 1.161 51 A CA -0.452 51.690 52.037 0.174 0.000 0.782 51 A CB 0.585 19.781 19.000 0.326 0.000 0.816 51 A HN -0.473 7.660 8.150 0.043 0.043 0.477 52 Q N -4.750 115.051 119.800 0.001 0.000 2.457 52 Q HA -0.401 3.874 4.340 -0.109 0.000 0.283 52 Q C -0.381 175.569 176.000 -0.084 0.000 1.234 52 Q CA 0.910 56.672 55.803 -0.069 0.000 0.877 52 Q CB -3.020 25.685 28.738 -0.055 0.000 1.250 52 Q HN -0.448 7.626 8.270 -0.019 0.184 0.481 53 A N -3.431 119.395 122.820 0.010 0.000 2.178 53 A HA -0.012 4.405 4.320 0.162 0.000 0.211 53 A C -1.166 176.481 177.584 0.106 0.000 1.157 53 A CA 0.884 52.981 52.037 0.100 0.000 0.780 53 A CB 1.380 20.475 19.000 0.158 0.000 0.828 53 A HN -0.580 7.576 8.150 0.035 0.015 0.476 54 I N -2.836 117.718 120.570 -0.027 0.000 2.365 54 I HA 0.358 4.853 4.170 0.212 -0.197 0.291 54 I C -0.635 175.401 176.117 -0.135 0.000 1.004 54 I CA 0.009 61.353 61.300 0.074 0.000 1.311 54 I CB 0.797 38.897 38.000 0.166 0.000 1.401 54 I HN -0.667 7.454 8.210 -0.073 0.046 0.491 55 F N 5.384 125.418 119.950 0.141 0.000 2.576 55 F HA 0.295 4.862 4.527 0.067 0.000 0.313 55 F C -0.829 174.824 175.800 -0.245 0.000 1.078 55 F CA -1.704 56.310 58.000 0.024 0.000 0.921 55 F CB 4.666 43.654 39.000 -0.021 0.000 1.232 55 F HN 0.421 8.953 8.300 0.387 0.000 0.459 56 S N 0.415 115.827 115.700 -0.480 0.000 2.558 56 S HA -0.243 2.952 4.470 -2.125 0.000 0.288 56 S C 1.618 175.993 174.600 -0.376 0.000 1.318 56 S CA 0.819 58.370 58.200 -1.082 0.000 1.056 56 S CB 0.778 63.568 63.200 -0.683 0.000 0.853 56 S HN 0.493 8.658 8.310 -0.242 0.000 0.505 57 E N 9.002 129.013 120.200 -0.314 0.000 2.114 57 E HA -0.402 3.906 4.350 -0.069 0.000 0.199 57 E C 1.233 177.777 176.600 -0.093 0.000 1.008 57 E CA 3.417 59.745 56.400 -0.119 0.000 0.810 57 E CB 0.081 29.736 29.700 -0.075 0.000 0.739 57 E HN 0.286 8.400 8.360 -0.409 0.000 0.456 58 D N -3.273 117.063 120.400 -0.107 0.000 2.363 58 D HA -0.019 4.589 4.640 -0.053 0.000 0.226 58 D C 0.928 177.197 176.300 -0.051 0.000 1.020 58 D CA 1.334 55.295 54.000 -0.066 0.000 0.892 58 D CB -0.691 40.078 40.800 -0.052 0.000 0.900 58 D HN -0.374 7.888 8.370 -0.147 0.020 0.531 59 E N -2.478 117.692 120.200 -0.049 0.000 2.583 59 E HA 0.148 4.491 4.350 -0.012 0.000 0.213 59 E C -0.416 176.126 176.600 -0.098 0.000 0.989 59 E CA -0.701 55.698 56.400 -0.002 0.000 0.991 59 E CB 1.275 31.040 29.700 0.108 0.000 1.040 59 E HN -0.468 7.649 8.360 -0.072 0.199 0.481 60 V N 3.011 122.826 119.914 -0.165 0.000 2.540 60 V HA -0.121 3.572 4.120 -0.710 0.000 0.297 60 V C -1.465 174.414 176.094 -0.360 0.000 1.024 60 V CA -2.099 59.980 62.300 -0.368 0.000 1.105 60 V CB -0.663 31.065 31.823 -0.159 0.000 0.938 60 V HN -0.932 7.197 8.190 -0.102 0.000 0.482 61 P HA 0.023 4.304 4.420 -0.232 0.000 0.268 61 P C 0.524 177.731 177.300 -0.155 0.000 1.208 61 P CA -0.270 62.651 63.100 -0.298 0.000 0.777 61 P CB 0.971 32.481 31.700 -0.317 0.000 0.875 62 E N 2.442 122.587 120.200 -0.091 0.000 2.097 62 E HA -0.420 3.900 4.350 -0.049 0.000 0.196 62 E C 1.182 177.765 176.600 -0.028 0.000 1.000 62 E CA 3.630 60.001 56.400 -0.050 0.000 0.804 62 E CB -0.211 29.469 29.700 -0.033 0.000 0.740 62 E HN 0.524 8.832 8.360 -0.086 0.000 0.454 63 D N -4.912 115.474 120.400 -0.023 0.000 2.363 63 D HA -0.160 4.487 4.640 0.011 0.000 0.226 63 D C 0.410 176.741 176.300 0.052 0.000 1.020 63 D CA 0.951 54.957 54.000 0.009 0.000 0.892 63 D CB -1.068 39.739 40.800 0.012 0.000 0.900 63 D HN 0.033 8.361 8.370 -0.038 0.020 0.531 64 M N -1.891 117.736 119.600 0.046 0.000 2.504 64 M HA 0.282 5.048 4.480 0.323 -0.091 0.370 64 M C 0.362 176.788 176.300 0.210 0.000 1.110 64 M CA -0.759 54.656 55.300 0.193 0.000 0.938 64 M CB 1.519 34.155 32.600 0.059 0.000 1.460 64 M HN -0.572 7.520 8.290 -0.010 0.193 0.535 65 Q N -0.002 119.844 119.800 0.076 0.000 2.181 65 Q HA -0.388 3.974 4.340 0.036 0.000 0.205 65 Q C 2.044 178.071 176.000 0.045 0.000 0.980 65 Q CA 4.019 59.847 55.803 0.042 0.000 0.862 65 Q CB -0.464 28.274 28.738 -0.001 0.000 0.905 65 Q HN -0.671 7.626 8.270 0.044 0.000 0.429 66 E N -0.477 119.727 120.200 0.007 0.000 2.209 66 E HA -0.248 4.050 4.350 -0.087 0.000 0.196 66 E C 1.456 177.964 176.600 -0.152 0.000 0.993 66 E CA 2.311 58.646 56.400 -0.108 0.000 0.819 66 E CB -1.707 27.879 29.700 -0.191 0.000 0.745 66 E HN 0.403 8.748 8.360 0.022 0.028 0.477 67 F N -0.789 119.170 119.950 0.014 0.000 2.293 67 F HA -0.231 4.344 4.527 0.079 0.000 0.300 67 F C 1.963 177.798 175.800 0.058 0.000 1.086 67 F CA 3.615 61.657 58.000 0.070 0.000 1.375 67 F CB -0.163 38.915 39.000 0.130 0.000 1.045 67 F HN -0.493 7.902 8.300 0.232 0.044 0.516 68 I N -0.693 119.966 120.570 0.149 0.000 2.142 68 I HA -0.623 3.613 4.170 0.110 0.000 0.240 68 I C 1.378 177.511 176.117 0.027 0.000 1.078 68 I CA 4.239 65.588 61.300 0.083 0.000 1.343 68 I CB -0.398 37.625 38.000 0.039 0.000 1.046 68 I HN -0.451 7.806 8.210 0.132 0.033 0.405 69 Q N -0.409 119.382 119.800 -0.015 0.000 2.119 69 Q HA -0.312 3.998 4.340 -0.051 0.000 0.201 69 Q C 2.408 178.364 176.000 -0.073 0.000 0.972 69 Q CA 3.091 58.863 55.803 -0.052 0.000 0.847 69 Q CB 0.078 28.776 28.738 -0.067 0.000 0.903 69 Q HN -0.302 7.958 8.270 -0.017 0.000 0.433 70 L N -0.020 121.157 121.223 -0.076 0.000 2.046 70 L HA -0.386 3.872 4.340 -0.137 0.000 0.208 70 L C 1.526 178.374 176.870 -0.036 0.000 1.077 70 L CA 2.959 57.742 54.840 -0.095 0.000 0.747 70 L CB -0.291 41.670 42.059 -0.164 0.000 0.896 70 L HN -0.481 7.705 8.230 -0.075 0.000 0.432 71 N N -1.031 117.703 118.700 0.057 0.000 2.084 71 N HA -0.426 4.352 4.740 0.062 0.000 0.190 71 N C 1.950 177.403 175.510 -0.096 0.000 1.030 71 N CA 3.726 56.799 53.050 0.038 0.000 0.849 71 N CB 0.000 38.542 38.487 0.092 0.000 1.012 71 N HN -0.231 8.208 8.380 0.099 0.000 0.423 72 A N -0.007 122.749 122.820 -0.108 0.000 1.908 72 A HA -0.316 3.856 4.320 -0.246 0.000 0.218 72 A C 1.966 179.400 177.584 -0.250 0.000 1.181 72 A CA 2.967 54.891 52.037 -0.190 0.000 0.627 72 A CB -0.637 18.286 19.000 -0.128 0.000 0.818 72 A HN -0.634 7.477 8.150 -0.064 0.000 0.445 73 E N -2.090 117.985 120.200 -0.209 0.000 2.028 73 E HA -0.237 3.986 4.350 -0.211 0.000 0.190 73 E C 3.002 179.417 176.600 -0.308 0.000 0.984 73 E CA 2.756 59.020 56.400 -0.227 0.000 0.800 73 E CB 0.067 29.652 29.700 -0.192 0.000 0.758 73 E HN -0.533 7.724 8.360 -0.172 0.000 0.448 74 L N -1.153 119.846 121.223 -0.373 0.000 2.217 74 L HA -0.203 3.732 4.340 -0.675 0.000 0.211 74 L C 1.584 178.182 176.870 -0.452 0.000 1.107 74 L CA 2.194 56.662 54.840 -0.620 0.000 0.783 74 L CB -0.411 41.059 42.059 -0.981 0.000 0.919 74 L HN -0.071 7.972 8.230 -0.311 0.000 0.442 75 A N -2.066 120.549 122.820 -0.342 0.000 2.070 75 A HA -0.262 3.907 4.320 -0.252 0.000 0.220 75 A C 1.307 178.582 177.584 -0.516 0.000 1.159 75 A CA 2.539 54.326 52.037 -0.416 0.000 0.656 75 A CB -0.560 18.116 19.000 -0.541 0.000 0.800 75 A HN -0.157 7.774 8.150 -0.326 0.023 0.453 76 E N -3.051 116.916 120.200 -0.388 0.000 2.285 76 E HA -0.153 4.051 4.350 -0.243 0.000 0.194 76 E C 0.987 177.503 176.600 -0.140 0.000 0.997 76 E CA 1.394 57.643 56.400 -0.251 0.000 0.845 76 E CB 0.481 30.063 29.700 -0.197 0.000 0.782 76 E HN -0.396 7.699 8.360 -0.377 0.038 0.491 77 V N -6.775 113.057 119.914 -0.138 0.000 3.570 77 V HA 0.167 4.288 4.120 0.002 0.000 0.257 77 V C 0.288 176.490 176.094 0.180 0.000 1.272 77 V CA 0.460 62.742 62.300 -0.029 0.000 1.079 77 V CB 1.282 33.043 31.823 -0.103 0.000 0.829 77 V HN -0.654 7.241 8.190 -0.214 0.167 0.454 78 W N 1.444 122.769 121.300 0.041 0.000 2.436 78 W HA 0.343 5.062 4.660 0.100 0.000 0.347 78 W C -2.049 174.603 176.519 0.222 0.000 1.136 78 W CA -2.774 54.645 57.345 0.122 0.000 1.286 78 W CB -0.858 28.694 29.460 0.154 0.000 1.253 78 W HN -0.617 7.664 8.180 0.168 0.000 0.617 79 P HA 0.094 4.707 4.420 0.322 0.000 0.278 79 P C -1.500 175.989 177.300 0.316 0.000 1.238 79 P CA -0.829 62.456 63.100 0.308 0.000 0.794 79 P CB 1.057 32.841 31.700 0.141 0.000 0.955 80 N N 0.526 119.354 118.700 0.213 0.000 2.454 80 N HA -0.051 4.442 4.740 -0.663 -0.151 0.254 80 N C -0.372 175.068 175.510 -0.118 0.000 1.228 80 N CA 0.492 53.419 53.050 -0.204 0.000 0.900 80 N CB 0.972 39.354 38.487 -0.175 0.000 1.089 80 N HN 0.119 8.657 8.380 0.264 0.000 0.449 81 I N 5.242 125.715 120.570 -0.162 0.000 2.466 81 I HA 0.363 4.490 4.170 -0.072 0.000 0.289 81 I C -2.087 173.978 176.117 -0.086 0.000 1.026 81 I CA -1.135 60.112 61.300 -0.088 0.000 1.078 81 I CB 2.001 39.962 38.000 -0.066 0.000 1.249 81 I HN 0.101 8.159 8.210 -0.255 0.000 0.429 82 T N 4.753 119.265 114.554 -0.071 0.000 3.058 82 T HA 0.151 4.470 4.350 -0.052 0.000 0.278 82 T C -0.393 174.272 174.700 -0.058 0.000 0.974 82 T CA -0.457 61.609 62.100 -0.057 0.000 0.893 82 T CB 0.868 69.709 68.868 -0.044 0.000 1.138 82 T HN 0.057 8.259 8.240 -0.064 0.000 0.529 83 E N 0.613 120.775 120.200 -0.064 0.000 2.266 83 E HA 0.101 4.416 4.350 -0.058 0.000 0.268 83 E C -0.939 175.618 176.600 -0.073 0.000 0.879 83 E CA -1.321 55.043 56.400 -0.060 0.000 0.762 83 E CB 2.490 32.163 29.700 -0.045 0.000 1.199 83 E HN -0.432 7.889 8.360 -0.066 0.000 0.422 84 K N 3.443 123.800 120.400 -0.072 0.000 2.527 84 K HA -0.275 3.995 4.320 -0.084 0.000 0.278 84 K C -0.373 176.197 176.600 -0.052 0.000 0.981 84 K CA 1.032 57.279 56.287 -0.068 0.000 1.009 84 K CB 0.331 32.798 32.500 -0.055 0.000 0.895 84 K HN 0.276 8.486 8.250 -0.068 0.000 0.493 85 K N 4.439 124.810 120.400 -0.048 0.000 2.439 85 K HA 0.215 4.516 4.320 -0.032 0.000 0.260 85 K C -1.672 174.915 176.600 -0.022 0.000 1.032 85 K CA -1.931 54.334 56.287 -0.036 0.000 0.882 85 K CB 2.103 34.577 32.500 -0.044 0.000 1.420 85 K HN 0.126 8.344 8.250 -0.053 0.000 0.455 86 D N 0.898 121.288 120.400 -0.018 0.000 2.506 86 D HA 0.040 4.686 4.640 0.009 0.000 0.234 86 D C -1.042 175.251 176.300 -0.012 0.000 1.143 86 D CA -0.603 53.394 54.000 -0.005 0.000 0.871 86 D CB -0.282 40.513 40.800 -0.009 0.000 1.190 86 D HN 0.108 8.465 8.370 -0.021 0.000 0.459 87 P HA -0.118 4.441 4.420 -0.086 -0.190 0.270 87 P C -0.412 176.842 177.300 -0.078 0.000 1.227 87 P CA -0.096 62.972 63.100 -0.055 0.000 0.788 87 P CB 0.945 32.635 31.700 -0.016 0.000 0.926 88 L N 0.277 121.421 121.223 -0.132 0.000 2.506 88 L HA -0.063 4.231 4.340 -0.077 0.000 0.281 88 L C 0.685 177.521 176.870 -0.057 0.000 1.228 88 L CA -0.077 54.705 54.840 -0.097 0.000 0.850 88 L CB -1.241 40.742 42.059 -0.127 0.000 1.110 88 L HN -0.442 7.677 8.230 -0.185 0.000 0.496 89 P HA -0.215 4.209 4.420 0.006 0.000 0.215 89 P C -0.096 177.227 177.300 0.038 0.000 1.163 89 P CA 2.268 65.372 63.100 0.007 0.000 0.894 89 P CB 0.109 31.815 31.700 0.011 0.000 0.791 90 D N -3.244 117.202 120.400 0.077 0.000 2.889 90 D HA 0.040 4.735 4.640 0.091 0.000 0.243 90 D C 0.054 176.468 176.300 0.190 0.000 1.270 90 D CA -0.486 53.597 54.000 0.139 0.000 0.838 90 D CB -1.151 39.767 40.800 0.196 0.000 1.040 90 D HN 0.052 8.462 8.370 0.067 0.000 0.480 91 A N 0.155 123.021 122.820 0.078 0.000 1.908 91 A HA -0.299 4.214 4.320 0.044 -0.166 0.218 91 A C 0.851 178.508 177.584 0.121 0.000 1.181 91 A CA 3.090 55.136 52.037 0.015 0.000 0.627 91 A CB -0.079 18.754 19.000 -0.279 0.000 0.818 91 A HN -0.613 7.473 8.150 0.034 0.085 0.445 92 E N -3.000 117.277 120.200 0.129 0.000 2.153 92 E HA -0.288 4.173 4.350 0.185 0.000 0.194 92 E C 1.491 178.133 176.600 0.070 0.000 0.988 92 E CA 2.379 58.858 56.400 0.131 0.000 0.811 92 E CB -0.398 29.358 29.700 0.093 0.000 0.746 92 E HN 0.289 8.715 8.360 0.109 0.000 0.466 93 D N -1.398 119.015 120.400 0.022 0.000 2.178 93 D HA -0.124 4.434 4.640 -0.137 0.000 0.201 93 D C 1.015 177.165 176.300 -0.250 0.000 0.980 93 D CA 2.250 56.163 54.000 -0.145 0.000 0.842 93 D CB -0.058 40.599 40.800 -0.238 0.000 0.948 93 D HN -0.447 7.937 8.370 0.054 0.018 0.472 94 W N -2.925 118.374 121.300 -0.003 0.000 2.996 94 W HA 0.003 4.664 4.660 0.001 0.000 0.270 94 W C -0.176 176.364 176.519 0.035 0.000 1.280 94 W CA 0.096 57.441 57.345 -0.001 0.000 1.549 94 W CB 1.116 30.554 29.460 -0.036 0.000 1.079 94 W HN -0.817 7.364 8.180 0.225 0.134 0.629 95 D N 0.109 120.650 120.400 0.235 0.000 2.363 95 D HA -0.206 4.702 4.640 0.236 -0.126 0.263 95 D C 0.765 177.156 176.300 0.151 0.000 1.258 95 D CA 2.081 56.211 54.000 0.216 0.000 0.907 95 D CB -0.927 40.028 40.800 0.258 0.000 1.107 95 D HN -0.735 7.761 8.370 0.210 0.000 0.495 96 G N 6.827 115.718 108.800 0.151 0.000 2.195 96 G HA2 -0.355 3.672 3.960 0.111 0.000 0.224 96 G HA3 -0.355 3.659 3.960 0.089 0.000 0.224 96 G C -0.449 174.516 174.900 0.108 0.000 0.990 96 G CA -0.210 44.956 45.100 0.112 0.000 0.639 96 G HN 0.312 9.070 8.290 0.175 -0.363 0.514 97 V N 2.339 122.337 119.914 0.141 0.000 2.637 97 V HA -0.168 4.010 4.120 0.096 0.000 0.296 97 V C -0.354 175.849 176.094 0.182 0.000 1.046 97 V CA 1.255 63.645 62.300 0.150 0.000 1.066 97 V CB 0.583 32.532 31.823 0.210 0.000 0.968 97 V HN -0.610 7.612 8.190 0.168 0.068 0.483 98 K N 5.946 126.433 120.400 0.145 0.000 2.106 98 K HA 0.125 4.525 4.320 0.135 0.000 0.246 98 K C 0.703 177.394 176.600 0.152 0.000 0.987 98 K CA -0.908 55.459 56.287 0.133 0.000 0.904 98 K CB 1.249 33.806 32.500 0.094 0.000 1.071 98 K HN -0.070 8.253 8.250 0.122 0.000 0.453 99 G N 0.721 109.600 108.800 0.132 0.000 2.176 99 G HA2 -0.318 3.705 3.960 0.106 0.000 0.252 99 G HA3 -0.318 3.697 3.960 0.093 0.000 0.252 99 G C 0.634 175.606 174.900 0.121 0.000 1.024 99 G CA 0.832 46.000 45.100 0.113 0.000 0.755 99 G HN 0.398 8.814 8.290 0.124 -0.051 0.507 100 K N -0.289 120.218 120.400 0.179 0.000 2.504 100 K HA -0.179 4.337 4.320 0.327 0.000 0.195 100 K C 1.489 178.142 176.600 0.087 0.000 1.036 100 K CA 0.645 57.063 56.287 0.218 0.000 0.984 100 K CB -0.157 32.483 32.500 0.234 0.000 0.788 100 K HN -0.218 8.493 8.250 0.181 -0.353 0.488 101 L N 0.622 121.897 121.223 0.087 0.000 2.129 101 L HA -0.392 3.952 4.340 0.006 0.000 0.212 101 L C 1.225 178.038 176.870 -0.095 0.000 1.087 101 L CA 3.002 57.850 54.840 0.014 0.000 0.757 101 L CB -0.368 41.697 42.059 0.011 0.000 0.896 101 L HN -0.224 8.213 8.230 0.138 -0.124 0.434 102 Q N -2.144 117.564 119.800 -0.155 0.000 2.297 102 Q HA -0.282 3.952 4.340 -0.177 0.000 0.208 102 Q C 1.213 177.030 176.000 -0.304 0.000 0.981 102 Q CA 2.473 58.122 55.803 -0.256 0.000 0.876 102 Q CB -0.286 28.251 28.738 -0.335 0.000 0.921 102 Q HN -0.310 7.864 8.270 -0.126 0.021 0.446 103 H N -2.821 116.209 119.070 -0.066 0.000 2.551 103 H HA 0.060 4.560 4.556 -0.094 0.000 0.271 103 H C -0.730 174.530 175.328 -0.114 0.000 0.984 103 H CA -0.695 55.283 56.048 -0.115 0.000 1.164 103 H CB 0.821 30.446 29.762 -0.229 0.000 1.437 103 H HN -0.254 7.738 8.280 -0.184 0.177 0.550 104 L N 1.379 122.592 121.223 -0.017 0.000 2.559 104 L HA -0.229 4.094 4.340 -0.027 0.000 0.274 104 L C -0.117 176.779 176.870 0.043 0.000 1.205 104 L CA 0.602 55.428 54.840 -0.024 0.000 0.907 104 L CB 0.209 42.207 42.059 -0.102 0.000 1.153 104 L HN -0.770 7.260 8.230 -0.050 0.170 0.490 105 E N 7.043 127.300 120.200 0.095 0.000 2.175 105 E HA 0.158 4.561 4.350 0.089 0.000 0.278 105 E C -1.053 175.701 176.600 0.256 0.000 0.969 105 E CA -0.921 55.549 56.400 0.117 0.000 0.796 105 E CB 1.330 31.061 29.700 0.052 0.000 1.104 105 E HN -0.270 8.418 8.360 0.099 -0.268 0.395 106 R N 0.000 120.646 120.500 0.243 0.000 2.786 106 R HA 0.000 4.705 4.340 0.608 0.000 0.208 106 R CA 0.000 56.334 56.100 0.391 0.000 0.921 106 R CB 0.000 30.426 30.300 0.210 0.000 0.687 106 R HN 0.000 8.367 8.270 0.161 0.000 0.535