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 2klx_1_A DATA FIRST_RESID -3 DATA SEQUENCE GPGSMKEIIL YTRPNCPYCK RARDLLDKKG VKYTDIDAST SLRQEMVQRA DATA SEQUENCE NGRNTFPQIF IGDYHVGGCD DLYALENKGK LDSLLQDVH 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 -3 G C 0.000 174.907 174.900 0.012 0.000 0.946 -3 G CA 0.000 45.106 45.100 0.010 0.000 0.502 -2 P HA 0.172 4.600 4.420 0.012 0.000 0.274 -2 P C -0.517 176.794 177.300 0.018 0.000 1.260 -2 P CA -0.444 62.664 63.100 0.013 0.000 0.793 -2 P CB 0.921 32.627 31.700 0.009 0.000 1.048 -1 G N -0.756 108.057 108.800 0.021 0.000 2.543 -1 G HA2 0.401 4.385 3.960 0.040 0.000 0.290 -1 G HA3 0.401 4.384 3.960 0.039 0.000 0.290 -1 G C -1.375 173.540 174.900 0.025 0.000 1.310 -1 G CA -0.391 44.729 45.100 0.033 0.000 1.025 -1 G HN 0.427 8.727 8.290 0.017 0.000 0.502 0 S N -0.310 115.412 115.700 0.037 0.000 2.616 0 S HA 0.138 4.602 4.470 -0.009 0.000 0.276 0 S C -1.478 173.114 174.600 -0.013 0.000 1.159 0 S CA 0.243 58.451 58.200 0.013 0.000 1.000 0 S CB 1.577 64.794 63.200 0.029 0.000 1.117 0 S HN -0.051 8.301 8.310 0.070 0.000 0.464 1 M N 0.662 120.185 119.600 -0.127 0.000 2.327 1 M HA 0.439 4.719 4.480 -0.334 0.000 0.298 1 M C -1.398 174.792 176.300 -0.183 0.000 1.065 1 M CA -0.603 54.488 55.300 -0.350 0.000 0.916 1 M CB 2.630 34.803 32.600 -0.711 0.000 1.630 1 M HN -0.149 8.082 8.290 -0.098 0.000 0.442 2 K N 2.631 122.966 120.400 -0.109 0.000 2.209 2 K HA 0.144 4.456 4.320 -0.014 0.000 0.238 2 K C -1.695 174.895 176.600 -0.017 0.000 1.028 2 K CA -1.226 55.050 56.287 -0.017 0.000 0.935 2 K CB 0.977 33.509 32.500 0.054 0.000 1.162 2 K HN 0.372 8.566 8.250 -0.094 0.000 0.485 3 E N -3.480 116.736 120.200 0.028 0.000 2.317 3 E HA 0.153 4.521 4.350 0.030 0.000 0.270 3 E C -2.115 174.537 176.600 0.086 0.000 0.885 3 E CA -1.717 54.704 56.400 0.036 0.000 0.760 3 E CB 3.258 32.960 29.700 0.004 0.000 1.227 3 E HN -0.047 8.341 8.360 0.048 0.000 0.434 4 I N 1.878 122.509 120.570 0.103 0.000 2.392 4 I HA 0.220 4.497 4.170 0.178 0.000 0.295 4 I C -2.551 173.637 176.117 0.118 0.000 0.985 4 I CA -1.676 59.710 61.300 0.144 0.000 1.221 4 I CB 2.272 40.366 38.000 0.156 0.000 1.366 4 I HN 0.005 8.270 8.210 0.092 0.000 0.467 5 I N 7.092 127.737 120.570 0.124 0.000 2.499 5 I HA 0.370 4.669 4.170 -0.031 -0.147 0.288 5 I C -1.572 174.534 176.117 -0.018 0.000 1.048 5 I CA -1.524 59.767 61.300 -0.016 0.000 1.062 5 I CB 2.240 40.147 38.000 -0.155 0.000 1.238 5 I HN 0.435 8.668 8.210 0.215 0.106 0.426 6 L N 1.946 123.112 121.223 -0.096 0.000 2.296 6 L HA 0.547 4.950 4.340 0.104 0.000 0.286 6 L C -1.592 175.182 176.870 -0.161 0.000 1.023 6 L CA -1.093 53.731 54.840 -0.026 0.000 0.812 6 L CB 1.017 43.089 42.059 0.021 0.000 1.223 6 L HN 0.596 8.777 8.230 -0.082 0.000 0.421 7 Y N 5.229 125.610 120.300 0.135 0.000 2.417 7 Y HA 0.492 5.229 4.550 0.090 -0.133 0.336 7 Y C -0.272 175.688 175.900 0.100 0.000 0.961 7 Y CA -0.678 57.489 58.100 0.112 0.000 1.215 7 Y CB 0.196 38.736 38.460 0.133 0.000 1.120 7 Y HN 0.419 8.903 8.280 0.341 0.000 0.499 8 T N 1.257 115.917 114.554 0.176 0.000 2.632 8 T HA 0.170 4.614 4.350 0.156 0.000 0.290 8 T C -2.012 172.731 174.700 0.072 0.000 1.899 8 T CA -1.181 60.998 62.100 0.133 0.000 0.946 8 T CB 1.751 70.694 68.868 0.125 0.000 2.024 8 T HN 0.637 8.953 8.240 0.126 0.000 0.471 9 R N -1.389 119.142 120.500 0.053 0.000 2.528 9 R HA 0.326 4.684 4.340 0.029 0.000 0.271 9 R C -1.317 174.974 176.300 -0.014 0.000 1.056 9 R CA -2.098 54.017 56.100 0.024 0.000 1.117 9 R CB -0.873 29.446 30.300 0.031 0.000 1.085 9 R HN 0.216 8.529 8.270 0.072 0.000 0.530 10 P HA -0.042 4.360 4.420 -0.029 0.000 0.234 10 P C -0.997 176.276 177.300 -0.046 0.000 1.167 10 P CA 0.884 63.968 63.100 -0.025 0.000 0.763 10 P CB 0.398 32.093 31.700 -0.008 0.000 0.835 11 N N 0.519 119.193 118.700 -0.042 0.000 2.920 11 N HA 0.051 4.763 4.740 -0.047 0.000 0.310 11 N C -1.236 174.220 175.510 -0.091 0.000 1.384 11 N CA -0.496 52.527 53.050 -0.045 0.000 1.083 11 N CB -0.550 37.931 38.487 -0.009 0.000 1.389 11 N HN 0.086 8.375 8.380 -0.025 0.076 0.521 12 C N -0.215 118.961 119.300 -0.207 0.000 2.250 12 C HA 0.404 4.608 4.460 -0.428 0.000 0.319 12 C C -0.769 173.945 174.990 -0.460 0.000 1.124 12 C CA -4.330 54.383 59.018 -0.508 0.000 1.527 12 C CB -0.702 26.562 27.740 -0.794 0.000 2.001 12 C HN -0.474 7.576 8.230 -0.178 0.072 0.435 13 P HA -0.139 4.226 4.420 -0.091 0.000 0.234 13 P C -0.825 176.446 177.300 -0.048 0.000 1.167 13 P CA 1.312 64.359 63.100 -0.088 0.000 0.763 13 P CB 0.112 31.825 31.700 0.021 0.000 0.835 14 Y N -4.979 115.308 120.300 -0.022 0.000 2.464 14 Y HA -0.107 4.414 4.550 -0.048 0.000 0.288 14 Y C 1.266 177.143 175.900 -0.039 0.000 1.133 14 Y CA 1.051 59.130 58.100 -0.035 0.000 1.223 14 Y CB -1.767 36.678 38.460 -0.025 0.000 1.187 14 Y HN -0.560 7.218 8.280 -0.700 0.082 0.539 15 C N -0.718 118.309 119.300 -0.456 0.000 2.409 15 C HA -0.172 4.284 4.460 -0.008 0.000 0.284 15 C C 1.494 176.396 174.990 -0.147 0.000 1.354 15 C CA 0.335 59.220 59.018 -0.221 0.000 1.787 15 C CB -1.957 25.580 27.740 -0.338 0.000 1.900 15 C HN 0.154 7.604 8.230 -1.300 0.000 0.520 16 K N 0.854 121.161 120.400 -0.156 0.000 2.173 16 K HA -0.464 3.783 4.320 -0.121 0.000 0.207 16 K C 2.562 179.119 176.600 -0.072 0.000 1.046 16 K CA 3.503 59.725 56.287 -0.107 0.000 0.929 16 K CB -0.589 31.862 32.500 -0.082 0.000 0.720 16 K HN -0.486 7.597 8.250 -0.201 0.046 0.453 17 R N -2.049 118.417 120.500 -0.056 0.000 2.066 17 R HA -0.303 4.015 4.340 -0.037 0.000 0.232 17 R C 2.051 178.395 176.300 0.074 0.000 1.131 17 R CA 3.538 59.613 56.100 -0.040 0.000 0.955 17 R CB -0.388 29.807 30.300 -0.175 0.000 0.851 17 R HN -0.176 7.931 8.270 -0.054 0.130 0.432 18 A N -0.350 122.499 122.820 0.048 0.000 1.858 18 A HA -0.333 4.083 4.320 0.160 0.000 0.216 18 A C 1.714 179.250 177.584 -0.078 0.000 1.190 18 A CA 3.322 55.391 52.037 0.052 0.000 0.617 18 A CB -0.609 18.409 19.000 0.030 0.000 0.827 18 A HN -0.410 7.670 8.150 0.017 0.080 0.443 19 R N -2.728 117.635 120.500 -0.228 0.000 2.096 19 R HA -0.398 3.472 4.340 -0.784 0.000 0.235 19 R C 1.719 177.872 176.300 -0.244 0.000 1.127 19 R CA 3.121 58.919 56.100 -0.503 0.000 0.968 19 R CB -0.579 29.361 30.300 -0.599 0.000 0.861 19 R HN -0.142 8.012 8.270 -0.192 0.000 0.440 20 D N 0.151 120.496 120.400 -0.091 0.000 2.097 20 D HA -0.214 4.425 4.640 -0.001 0.000 0.195 20 D C 2.108 178.431 176.300 0.038 0.000 0.989 20 D CA 3.067 57.066 54.000 -0.002 0.000 0.827 20 D CB -0.048 40.767 40.800 0.025 0.000 0.966 20 D HN -0.255 7.973 8.370 -0.083 0.092 0.456 21 L N -0.192 121.076 121.223 0.075 0.000 2.017 21 L HA -0.392 3.988 4.340 0.066 0.000 0.208 21 L C 1.846 178.735 176.870 0.031 0.000 1.073 21 L CA 3.211 58.090 54.840 0.064 0.000 0.745 21 L CB -0.101 41.995 42.059 0.063 0.000 0.894 21 L HN -0.263 8.029 8.230 0.103 0.000 0.432 22 L N -1.678 119.558 121.223 0.021 0.000 1.970 22 L HA -0.493 3.885 4.340 0.064 0.000 0.212 22 L C 2.343 179.279 176.870 0.109 0.000 1.071 22 L CA 3.096 57.974 54.840 0.063 0.000 0.751 22 L CB -1.388 40.709 42.059 0.063 0.000 0.889 22 L HN -0.230 7.994 8.230 -0.010 0.000 0.432 23 D N -1.957 118.521 120.400 0.130 0.000 2.182 23 D HA -0.315 4.435 4.640 0.182 0.000 0.201 23 D C 2.266 178.619 176.300 0.089 0.000 0.986 23 D CA 2.757 56.848 54.000 0.152 0.000 0.847 23 D CB 0.083 40.989 40.800 0.177 0.000 0.942 23 D HN -0.289 8.127 8.370 0.077 0.000 0.467 24 K N -1.382 119.057 120.400 0.065 0.000 2.057 24 K HA -0.233 4.115 4.320 0.046 0.000 0.206 24 K C 2.164 178.787 176.600 0.038 0.000 1.050 24 K CA 2.348 58.663 56.287 0.047 0.000 0.935 24 K CB -0.079 32.446 32.500 0.042 0.000 0.715 24 K HN -0.309 7.860 8.250 0.061 0.117 0.439 25 K N -4.089 116.334 120.400 0.039 0.000 2.155 25 K HA -0.095 4.235 4.320 0.016 0.000 0.203 25 K C 0.881 177.507 176.600 0.042 0.000 1.052 25 K CA 0.080 56.385 56.287 0.030 0.000 0.948 25 K CB 0.510 33.026 32.500 0.027 0.000 0.728 25 K HN -0.310 7.877 8.250 0.044 0.090 0.448 26 G N -0.190 108.647 108.800 0.061 0.000 2.427 26 G HA2 -0.278 3.719 3.960 0.062 0.000 0.193 26 G HA3 -0.278 3.713 3.960 0.052 0.000 0.193 26 G C -0.851 174.097 174.900 0.081 0.000 1.086 26 G CA -0.146 44.992 45.100 0.064 0.000 0.818 26 G HN -0.233 7.993 8.290 0.072 0.107 0.490 27 V N -6.025 113.949 119.914 0.100 0.000 3.158 27 V HA 0.396 4.574 4.120 0.096 0.000 0.315 27 V C -1.272 174.880 176.094 0.096 0.000 1.148 27 V CA -2.986 59.378 62.300 0.106 0.000 1.042 27 V CB 1.792 33.691 31.823 0.126 0.000 1.101 27 V HN -0.682 7.576 8.190 0.112 0.000 0.448 28 K N 2.074 122.509 120.400 0.058 0.000 2.367 28 K HA 0.374 4.654 4.320 -0.067 0.000 0.263 28 K C -1.210 175.400 176.600 0.017 0.000 1.000 28 K CA -1.242 55.035 56.287 -0.017 0.000 0.891 28 K CB 0.369 32.836 32.500 -0.055 0.000 1.117 28 K HN 0.505 8.789 8.250 0.057 0.000 0.443 29 Y N 3.299 123.599 120.300 -0.001 0.000 2.342 29 Y HA 0.675 5.393 4.550 -0.003 -0.169 0.334 29 Y C -0.118 175.763 175.900 -0.031 0.000 1.067 29 Y CA -2.974 55.121 58.100 -0.007 0.000 1.128 29 Y CB 1.105 39.568 38.460 0.005 0.000 1.200 29 Y HN 0.173 8.306 8.280 -0.245 0.000 0.464 30 T N 6.334 120.920 114.554 0.054 0.000 2.743 30 T HA 0.140 4.415 4.350 -0.126 0.000 0.292 30 T C -1.333 173.374 174.700 0.012 0.000 0.972 30 T CA -0.351 61.723 62.100 -0.044 0.000 0.967 30 T CB 0.643 69.459 68.868 -0.087 0.000 0.926 30 T HN 0.489 8.788 8.240 0.099 0.000 0.459 31 D N 6.657 127.076 120.400 0.032 0.000 2.339 31 D HA 0.115 4.787 4.640 0.053 0.000 0.241 31 D C -1.161 175.108 176.300 -0.052 0.000 1.183 31 D CA -0.644 53.381 54.000 0.042 0.000 0.859 31 D CB 0.109 40.976 40.800 0.111 0.000 1.067 31 D HN 0.319 8.675 8.370 -0.023 0.000 0.484 32 I N 4.426 124.920 120.570 -0.128 0.000 2.315 32 I HA 0.050 4.174 4.170 -0.076 0.000 0.291 32 I C -0.718 175.402 176.117 0.005 0.000 1.006 32 I CA -1.998 59.234 61.300 -0.113 0.000 1.265 32 I CB 0.407 38.214 38.000 -0.321 0.000 1.387 32 I HN 0.804 8.912 8.210 -0.169 0.000 0.475 33 D N 7.789 128.204 120.400 0.025 0.000 2.472 33 D HA -0.110 4.639 4.640 0.033 -0.089 0.237 33 D C 0.954 177.299 176.300 0.074 0.000 1.141 33 D CA 1.597 55.621 54.000 0.041 0.000 0.875 33 D CB 0.836 41.652 40.800 0.027 0.000 1.192 33 D HN 0.418 8.795 8.370 0.012 0.000 0.450 34 A N 2.305 125.165 122.820 0.067 0.000 2.076 34 A HA -0.289 4.097 4.320 0.110 0.000 0.220 34 A C -0.681 176.932 177.584 0.049 0.000 1.160 34 A CA 1.883 53.965 52.037 0.074 0.000 0.653 34 A CB 0.219 19.255 19.000 0.060 0.000 0.801 34 A HN -0.064 8.117 8.150 0.051 0.000 0.455 35 S N -3.401 112.321 115.700 0.037 0.000 2.887 35 S HA -0.248 4.226 4.470 0.007 0.000 0.337 35 S C 1.495 176.105 174.600 0.017 0.000 1.209 35 S CA 0.126 58.338 58.200 0.019 0.000 1.186 35 S CB -0.816 62.393 63.200 0.016 0.000 0.925 35 S HN -0.395 7.885 8.310 0.038 0.053 0.522 36 T N 4.154 118.701 114.554 -0.010 0.000 2.897 36 T HA -0.397 3.991 4.350 -0.025 -0.053 0.271 36 T C 2.417 177.105 174.700 -0.019 0.000 1.084 36 T CA 3.050 65.132 62.100 -0.031 0.000 1.123 36 T CB -0.171 68.653 68.868 -0.074 0.000 0.865 36 T HN 0.097 8.325 8.240 -0.021 0.000 0.496 37 S N 0.632 116.325 115.700 -0.011 0.000 2.402 37 S HA -0.223 4.238 4.470 -0.015 0.000 0.233 37 S C 0.440 175.041 174.600 0.002 0.000 1.030 37 S CA 2.489 60.684 58.200 -0.008 0.000 1.003 37 S CB -0.187 63.010 63.200 -0.005 0.000 0.813 37 S HN 0.167 8.429 8.310 -0.011 0.042 0.477 38 L N -2.721 118.512 121.223 0.017 0.000 2.766 38 L HA 0.180 4.700 4.340 0.021 -0.167 0.241 38 L C 0.839 177.750 176.870 0.069 0.000 1.080 38 L CA 1.156 56.015 54.840 0.033 0.000 0.909 38 L CB 1.131 43.210 42.059 0.033 0.000 1.277 38 L HN -0.260 7.847 8.230 0.021 0.135 0.510 39 R N 0.506 121.057 120.500 0.086 0.000 2.073 39 R HA -0.294 4.236 4.340 0.316 0.000 0.229 39 R C 1.350 177.649 176.300 -0.001 0.000 1.120 39 R CA 3.594 59.784 56.100 0.150 0.000 0.967 39 R CB -0.271 30.129 30.300 0.167 0.000 0.862 39 R HN 0.475 8.677 8.270 0.061 0.104 0.436 40 Q N -0.436 119.342 119.800 -0.035 0.000 2.061 40 Q HA -0.315 3.957 4.340 -0.114 0.000 0.204 40 Q C 2.379 178.340 176.000 -0.065 0.000 0.984 40 Q CA 3.535 59.291 55.803 -0.077 0.000 0.846 40 Q CB -0.113 28.581 28.738 -0.073 0.000 0.902 40 Q HN -0.084 8.038 8.270 -0.018 0.137 0.421 41 E N -1.235 118.946 120.200 -0.032 0.000 2.072 41 E HA -0.201 4.330 4.350 -0.031 -0.199 0.191 41 E C 2.620 179.206 176.600 -0.023 0.000 0.985 41 E CA 2.236 58.622 56.400 -0.024 0.000 0.801 41 E CB -0.655 29.039 29.700 -0.009 0.000 0.750 41 E HN -0.554 7.795 8.360 -0.018 0.000 0.452 42 M N 0.209 119.815 119.600 0.011 0.000 2.067 42 M HA -0.315 4.180 4.480 0.026 0.000 0.260 42 M C 2.646 178.912 176.300 -0.057 0.000 1.069 42 M CA 3.374 58.704 55.300 0.050 0.000 1.117 42 M CB -0.040 32.706 32.600 0.244 0.000 1.334 42 M HN -0.192 8.118 8.290 0.033 0.000 0.407 43 V N -0.766 119.002 119.914 -0.242 0.000 2.490 43 V HA -0.499 3.328 4.120 -0.488 0.000 0.250 43 V C 1.639 177.639 176.094 -0.157 0.000 1.061 43 V CA 3.677 65.735 62.300 -0.403 0.000 1.064 43 V CB -0.192 31.279 31.823 -0.587 0.000 0.670 43 V HN 0.487 8.434 8.190 -0.221 0.110 0.461 44 Q N -0.277 119.456 119.800 -0.110 0.000 2.050 44 Q HA -0.371 3.938 4.340 -0.051 0.000 0.202 44 Q C 2.605 178.581 176.000 -0.040 0.000 0.980 44 Q CA 3.732 59.500 55.803 -0.059 0.000 0.840 44 Q CB -0.081 28.629 28.738 -0.047 0.000 0.898 44 Q HN -0.170 7.936 8.270 -0.116 0.094 0.424 45 R N -1.813 118.659 120.500 -0.046 0.000 2.275 45 R HA -0.105 4.224 4.340 -0.019 0.000 0.199 45 R C 1.064 177.331 176.300 -0.054 0.000 0.989 45 R CA 0.987 57.066 56.100 -0.035 0.000 1.016 45 R CB -0.407 29.875 30.300 -0.029 0.000 0.918 45 R HN -0.191 8.048 8.270 -0.052 0.000 0.473 46 A N -1.963 120.790 122.820 -0.112 0.000 1.898 46 A HA -0.245 3.948 4.320 -0.211 0.000 0.214 46 A C 0.017 177.565 177.584 -0.060 0.000 1.183 46 A CA 2.837 54.726 52.037 -0.248 0.000 0.622 46 A CB 0.425 19.054 19.000 -0.618 0.000 0.824 46 A HN -0.044 7.857 8.150 -0.114 0.181 0.444 47 N N -5.039 113.731 118.700 0.116 0.000 2.516 47 N HA -0.051 4.910 4.740 0.368 0.000 0.197 47 N C 0.961 176.540 175.510 0.114 0.000 1.064 47 N CA 0.716 53.929 53.050 0.272 0.000 0.866 47 N CB 2.616 41.294 38.487 0.319 0.000 1.255 47 N HN -0.381 8.025 8.380 0.043 0.000 0.447 48 G N -1.392 107.437 108.800 0.049 0.000 3.134 48 G HA2 -0.218 3.747 3.960 0.021 0.000 0.195 48 G HA3 -0.218 3.763 3.960 0.036 0.000 0.195 48 G C -1.712 173.189 174.900 0.002 0.000 1.054 48 G CA -0.185 44.930 45.100 0.025 0.000 0.828 48 G HN 0.092 8.318 8.290 0.032 0.083 0.462 49 R N 0.662 121.155 120.500 -0.013 0.000 3.008 49 R HA 0.044 4.371 4.340 -0.021 0.000 0.284 49 R C -2.612 173.663 176.300 -0.042 0.000 1.187 49 R CA 0.554 56.641 56.100 -0.022 0.000 1.139 49 R CB 1.255 31.548 30.300 -0.011 0.000 1.273 49 R HN -0.465 8.094 8.270 -0.016 -0.299 0.410 50 N N 4.794 123.471 118.700 -0.039 0.000 3.171 50 N HA 0.041 4.792 4.740 0.017 0.000 0.239 50 N C -2.474 173.022 175.510 -0.024 0.000 1.275 50 N CA 0.131 53.165 53.050 -0.026 0.000 0.920 50 N CB 2.273 40.705 38.487 -0.091 0.000 1.554 50 N HN 0.060 8.417 8.380 -0.038 0.000 0.504 51 T N 1.639 116.221 114.554 0.047 0.000 4.152 51 T HA 0.222 4.493 4.350 -0.132 0.000 0.237 51 T C -1.929 172.590 174.700 -0.302 0.000 0.971 51 T CA 0.028 62.060 62.100 -0.114 0.000 1.328 51 T CB -0.486 68.277 68.868 -0.175 0.000 0.912 51 T HN 0.125 8.495 8.240 0.216 0.000 0.587 52 F N 0.509 120.417 119.950 -0.070 0.000 2.668 52 F HA 0.330 4.849 4.527 -0.014 0.000 0.309 52 F C -2.144 173.648 175.800 -0.013 0.000 1.117 52 F CA -2.829 55.151 58.000 -0.033 0.000 0.951 52 F CB 2.577 41.557 39.000 -0.033 0.000 1.323 52 F HN -0.726 7.620 8.300 0.077 0.000 0.451 53 P HA 0.000 4.632 4.420 0.215 -0.083 0.271 53 P C -1.566 175.853 177.300 0.200 0.000 1.216 53 P CA -0.219 63.006 63.100 0.207 0.000 0.771 53 P CB 0.432 32.250 31.700 0.197 0.000 0.864 54 Q N -2.020 117.919 119.800 0.231 0.000 2.973 54 Q HA 0.235 4.861 4.340 0.158 -0.191 0.313 54 Q C -1.954 174.200 176.000 0.258 0.000 0.860 54 Q CA -1.121 54.795 55.803 0.189 0.000 0.780 54 Q CB 1.734 30.535 28.738 0.104 0.000 1.485 54 Q HN -0.013 8.440 8.270 0.304 0.000 0.453 55 I N 0.072 120.748 120.570 0.177 0.000 2.307 55 I HA 0.120 4.437 4.170 0.244 0.000 0.289 55 I C -1.491 174.735 176.117 0.181 0.000 1.021 55 I CA -0.002 61.414 61.300 0.193 0.000 1.224 55 I CB 0.727 38.809 38.000 0.136 0.000 1.376 55 I HN 0.236 8.594 8.210 0.107 -0.084 0.470 56 F N 8.762 128.844 119.950 0.220 0.000 2.399 56 F HA 0.455 5.200 4.527 0.152 -0.127 0.334 56 F C -0.969 174.926 175.800 0.158 0.000 1.097 56 F CA -1.430 56.698 58.000 0.213 0.000 1.076 56 F CB 3.542 42.774 39.000 0.386 0.000 1.162 56 F HN 0.466 9.058 8.300 0.488 0.000 0.495 57 I N -0.966 119.889 120.570 0.474 0.000 2.529 57 I HA 0.410 4.767 4.170 0.311 0.000 0.284 57 I C -0.480 175.869 176.117 0.386 0.000 1.088 57 I CA -1.392 60.123 61.300 0.357 0.000 1.062 57 I CB 1.616 39.769 38.000 0.254 0.000 1.218 57 I HN 0.887 9.312 8.210 0.359 0.000 0.442 58 G N 9.846 118.830 108.800 0.306 0.000 3.024 58 G HA2 -0.499 3.628 3.960 0.166 0.000 0.339 58 G HA3 -0.499 3.792 3.960 0.205 -0.208 0.339 58 G C -0.700 174.392 174.900 0.320 0.000 1.200 58 G CA 1.834 47.078 45.100 0.240 0.000 0.968 58 G HN 0.705 9.149 8.290 0.257 0.000 0.593 59 D N 3.277 123.886 120.400 0.349 0.000 2.720 59 D HA 0.259 5.190 4.640 0.485 0.000 0.285 59 D C -1.606 174.961 176.300 0.445 0.000 1.359 59 D CA -0.458 53.782 54.000 0.400 0.000 0.818 59 D CB 0.694 41.637 40.800 0.238 0.000 1.108 59 D HN -0.170 8.514 8.370 0.296 -0.137 0.474 60 Y N 0.372 120.809 120.300 0.229 0.000 2.534 60 Y HA 0.206 4.703 4.550 -0.088 0.000 0.345 60 Y C -2.738 172.854 175.900 -0.513 0.000 1.031 60 Y CA -0.889 57.146 58.100 -0.109 0.000 1.022 60 Y CB 3.591 41.987 38.460 -0.107 0.000 1.292 60 Y HN -0.164 8.250 8.280 0.502 0.167 0.459 61 H N 4.542 122.647 119.070 -1.608 0.000 2.638 61 H HA 0.274 4.121 4.556 -1.360 -0.107 0.303 61 H C -1.452 173.089 175.328 -1.311 0.000 1.034 61 H CA -1.638 53.534 56.048 -1.460 0.000 1.225 61 H CB -0.126 28.940 29.762 -1.160 0.000 1.394 61 H HN 0.048 7.151 8.280 -1.961 0.000 0.477 62 V N 4.056 123.528 119.914 -0.736 0.000 2.216 62 V HA -0.385 3.620 4.120 -0.192 0.000 0.242 62 V C 0.974 176.975 176.094 -0.155 0.000 1.042 62 V CA 1.758 63.896 62.300 -0.270 0.000 0.991 62 V CB 0.276 32.122 31.823 0.038 0.000 0.633 62 V HN 0.348 8.253 8.190 -0.475 0.000 0.449 63 G N -3.080 105.687 108.800 -0.055 0.000 2.483 63 G HA2 -0.145 3.821 3.960 0.009 0.000 0.196 63 G HA3 -0.145 3.805 3.960 -0.016 0.000 0.196 63 G C -1.141 173.784 174.900 0.041 0.000 2.335 63 G CA -0.473 44.626 45.100 -0.002 0.000 1.576 63 G HN -0.790 7.540 8.290 -0.026 -0.056 0.499 64 G N -0.988 107.833 108.800 0.034 0.000 2.462 64 G HA2 0.403 4.385 3.960 0.036 0.000 0.319 64 G HA3 0.403 4.434 3.960 0.012 -0.063 0.319 64 G C -0.212 174.737 174.900 0.082 0.000 1.171 64 G CA -1.708 43.415 45.100 0.039 0.000 0.920 64 G HN -0.115 8.432 8.290 0.025 -0.241 0.499 65 C N 0.245 119.609 119.300 0.107 0.000 2.541 65 C HA -0.261 4.293 4.460 0.156 0.000 0.282 65 C C 1.136 176.202 174.990 0.127 0.000 1.263 65 C CA 2.185 61.295 59.018 0.152 0.000 1.709 65 C CB -0.408 27.483 27.740 0.252 0.000 2.097 65 C HN 0.445 8.720 8.230 0.075 0.000 0.480 66 D N -0.630 119.816 120.400 0.077 0.000 2.221 66 D HA -0.313 4.364 4.640 0.063 0.000 0.204 66 D C 0.863 177.235 176.300 0.119 0.000 0.982 66 D CA 4.018 58.059 54.000 0.069 0.000 0.857 66 D CB -0.891 39.914 40.800 0.009 0.000 0.934 66 D HN 0.291 8.690 8.370 0.049 0.000 0.475 67 D N -0.798 119.656 120.400 0.090 0.000 2.106 67 D HA -0.263 4.419 4.640 0.069 0.000 0.191 67 D C 2.244 178.610 176.300 0.110 0.000 0.997 67 D CA 3.138 57.189 54.000 0.085 0.000 0.834 67 D CB -0.754 40.088 40.800 0.069 0.000 0.956 67 D HN 0.335 8.619 8.370 0.072 0.129 0.448 68 L N -2.297 119.005 121.223 0.132 0.000 2.079 68 L HA -0.298 4.099 4.340 0.094 0.000 0.210 68 L C 1.613 178.546 176.870 0.106 0.000 1.081 68 L CA 3.247 58.158 54.840 0.118 0.000 0.752 68 L CB -0.902 41.234 42.059 0.127 0.000 0.896 68 L HN -0.669 7.642 8.230 0.135 0.000 0.433 69 Y N -0.015 120.301 120.300 0.027 0.000 2.133 69 Y HA -0.427 4.133 4.550 0.017 0.000 0.287 69 Y C 1.799 177.706 175.900 0.013 0.000 1.134 69 Y CA 4.276 62.387 58.100 0.018 0.000 1.133 69 Y CB -0.218 38.253 38.460 0.018 0.000 0.987 69 Y HN -0.920 7.446 8.280 0.327 0.111 0.502 70 A N -0.670 122.258 122.820 0.180 0.000 1.865 70 A HA -0.399 3.983 4.320 0.102 0.000 0.217 70 A C 2.157 179.768 177.584 0.044 0.000 1.191 70 A CA 3.199 55.294 52.037 0.096 0.000 0.623 70 A CB -0.822 18.221 19.000 0.072 0.000 0.826 70 A HN 0.346 8.618 8.150 0.204 0.000 0.444 71 L N -2.662 118.582 121.223 0.035 0.000 2.012 71 L HA -0.500 3.839 4.340 -0.001 0.000 0.210 71 L C 2.174 179.032 176.870 -0.019 0.000 1.073 71 L CA 3.196 58.039 54.840 0.005 0.000 0.748 71 L CB -0.532 41.531 42.059 0.006 0.000 0.891 71 L HN 0.097 8.361 8.230 0.056 0.000 0.431 72 E N -1.089 119.090 120.200 -0.034 0.000 2.160 72 E HA -0.426 3.891 4.350 -0.062 -0.004 0.195 72 E C 2.733 179.290 176.600 -0.071 0.000 0.991 72 E CA 3.065 59.420 56.400 -0.075 0.000 0.810 72 E CB -0.342 29.269 29.700 -0.148 0.000 0.742 72 E HN -0.106 8.243 8.360 -0.019 0.000 0.466 73 N N -2.254 116.416 118.700 -0.050 0.000 2.416 73 N HA -0.146 4.568 4.740 -0.044 0.000 0.177 73 N C 1.568 177.070 175.510 -0.014 0.000 1.036 73 N CA 1.620 54.653 53.050 -0.028 0.000 0.901 73 N CB 0.154 38.646 38.487 0.008 0.000 0.976 73 N HN -0.170 8.073 8.380 -0.033 0.117 0.444 74 K N -2.220 118.172 120.400 -0.012 0.000 2.305 74 K HA -0.037 4.279 4.320 -0.007 0.000 0.199 74 K C 0.256 176.844 176.600 -0.020 0.000 1.047 74 K CA 0.083 56.363 56.287 -0.011 0.000 0.976 74 K CB 0.724 33.220 32.500 -0.008 0.000 0.765 74 K HN -0.174 7.904 8.250 -0.012 0.166 0.474 75 G N -3.516 105.267 108.800 -0.028 0.000 2.559 75 G HA2 -0.198 3.744 3.960 -0.031 0.000 0.202 75 G HA3 -0.198 3.745 3.960 -0.029 0.000 0.202 75 G C 0.367 175.243 174.900 -0.039 0.000 0.992 75 G CA 0.046 45.127 45.100 -0.032 0.000 0.764 75 G HN -0.120 8.118 8.290 -0.031 0.033 0.525 76 K N 1.353 121.728 120.400 -0.043 0.000 2.487 76 K HA 0.112 4.398 4.320 -0.057 0.000 0.192 76 K C 0.492 177.063 176.600 -0.047 0.000 1.027 76 K CA -1.005 55.251 56.287 -0.052 0.000 1.054 76 K CB -0.685 31.781 32.500 -0.058 0.000 0.824 76 K HN 0.457 8.594 8.250 -0.038 0.090 0.510 77 L N 1.133 122.328 121.223 -0.048 0.000 2.043 77 L HA -0.425 3.880 4.340 -0.058 0.000 0.212 77 L C 0.697 177.544 176.870 -0.038 0.000 1.075 77 L CA 4.178 58.987 54.840 -0.052 0.000 0.752 77 L CB -0.317 41.706 42.059 -0.059 0.000 0.891 77 L HN -0.395 7.714 8.230 -0.047 0.093 0.432 78 D N -2.208 118.171 120.400 -0.036 0.000 2.116 78 D HA -0.390 4.232 4.640 -0.029 0.000 0.193 78 D C 2.420 178.708 176.300 -0.019 0.000 0.998 78 D CA 3.481 57.464 54.000 -0.029 0.000 0.836 78 D CB -0.659 40.123 40.800 -0.029 0.000 0.951 78 D HN -0.182 8.156 8.370 -0.039 0.008 0.449 79 S N -0.500 115.184 115.700 -0.028 0.000 2.345 79 S HA -0.237 4.226 4.470 -0.012 0.000 0.220 79 S C 2.382 176.986 174.600 0.007 0.000 1.031 79 S CA 3.080 61.267 58.200 -0.023 0.000 0.996 79 S CB -0.062 63.098 63.200 -0.067 0.000 0.882 79 S HN -0.757 7.450 8.310 -0.039 0.079 0.445 80 L N 1.705 122.929 121.223 0.002 0.000 1.990 80 L HA -0.313 4.060 4.340 0.055 0.000 0.213 80 L C 2.416 179.311 176.870 0.042 0.000 1.072 80 L CA 3.470 58.327 54.840 0.028 0.000 0.755 80 L CB -0.845 41.216 42.059 0.004 0.000 0.889 80 L HN 0.006 8.224 8.230 -0.019 0.000 0.432 81 L N -1.802 119.433 121.223 0.020 0.000 2.083 81 L HA -0.468 3.897 4.340 0.041 0.000 0.209 81 L C 2.431 179.345 176.870 0.073 0.000 1.083 81 L CA 3.928 58.786 54.840 0.030 0.000 0.752 81 L CB -0.152 41.901 42.059 -0.010 0.000 0.899 81 L HN 0.478 8.598 8.230 -0.002 0.109 0.433 82 Q N -1.863 117.974 119.800 0.062 0.000 2.224 82 Q HA -0.364 4.055 4.340 0.131 0.000 0.203 82 Q C 1.976 178.056 176.000 0.133 0.000 0.970 82 Q CA 3.215 59.078 55.803 0.101 0.000 0.865 82 Q CB -0.190 28.584 28.738 0.060 0.000 0.922 82 Q HN -0.136 8.070 8.270 0.033 0.084 0.445 83 D N -1.094 119.372 120.400 0.111 0.000 2.197 83 D HA -0.098 4.613 4.640 0.117 0.000 0.212 83 D C 2.175 178.551 176.300 0.127 0.000 0.963 83 D CA 2.808 56.882 54.000 0.122 0.000 0.864 83 D CB 0.894 41.775 40.800 0.135 0.000 1.009 83 D HN -0.349 7.924 8.370 0.090 0.151 0.479 84 V N -5.654 114.337 119.914 0.128 0.000 2.626 84 V HA -0.294 3.900 4.120 0.124 0.000 0.252 84 V C -0.122 176.057 176.094 0.141 0.000 1.067 84 V CA 2.266 64.642 62.300 0.127 0.000 1.081 84 V CB 0.137 32.029 31.823 0.115 0.000 0.686 84 V HN -0.205 8.055 8.190 0.117 0.000 0.468 85 H N 0.000 119.098 119.070 0.046 0.000 2.539 85 H HA 0.000 4.576 4.556 0.033 0.000 0.296 85 H CA 0.000 56.069 56.048 0.035 0.000 1.023 85 H CB 0.000 29.778 29.762 0.026 0.000 1.292 85 H HN 0.000 8.386 8.280 0.227 0.030 0.496