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 2lfb_1_A DATA FIRST_RESID 0 DATA SEQUENCE MARIDPTKKG RRNRFKWGPA SQQILFQAYE RQKNPSKEER ETLVEECNRA DATA SEQUENCE ECIQRGVSPS QAQGLGSNLV TEVRVYNWFA NRRKEEAFRH KLAMDTYKLN 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 0 M HA 0.000 4.481 4.480 0.001 0.000 0.227 0 M C 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 A N 0.485 123.306 122.820 0.002 0.000 1.282 1 A HA -0.290 4.031 4.320 0.002 0.000 0.226 1 A C -0.778 176.807 177.584 0.002 0.000 0.465 1 A CA 1.340 53.378 52.037 0.002 0.000 1.095 1 A CB -0.498 18.503 19.000 0.003 0.000 1.470 1 A HN 0.457 8.608 8.150 0.002 0.000 0.723 2 R N -1.251 119.250 120.500 0.002 0.000 3.337 2 R HA -0.335 4.006 4.340 0.001 0.000 0.490 2 R C -1.710 174.591 176.300 0.001 0.000 0.830 2 R CA 0.526 56.626 56.100 0.001 0.000 1.485 2 R CB -0.288 30.013 30.300 0.000 0.000 2.108 2 R HN -0.043 8.177 8.270 0.002 0.051 0.519 3 I N -1.244 119.326 120.570 0.001 0.000 2.331 3 I HA 0.311 4.482 4.170 0.002 0.000 0.292 3 I C -1.003 175.114 176.117 -0.001 0.000 0.998 3 I CA -0.121 61.180 61.300 0.001 0.000 1.267 3 I CB 0.621 38.622 38.000 0.002 0.000 1.386 3 I HN -0.009 8.202 8.210 0.001 0.000 0.476 4 D N 6.394 126.794 120.400 -0.001 0.000 2.601 4 D HA 0.310 4.948 4.640 -0.004 0.000 0.230 4 D C -2.364 173.933 176.300 -0.004 0.000 1.106 4 D CA -2.470 51.528 54.000 -0.003 0.000 0.873 4 D CB 2.226 43.024 40.800 -0.003 0.000 1.515 4 D HN 0.088 8.458 8.370 -0.000 0.000 0.468 5 P HA 0.101 4.516 4.420 -0.009 0.000 0.267 5 P C -0.494 176.800 177.300 -0.009 0.000 1.205 5 P CA 0.084 63.178 63.100 -0.010 0.000 0.765 5 P CB 0.804 32.496 31.700 -0.014 0.000 0.828 6 T N 1.661 116.210 114.554 -0.008 0.000 2.639 6 T HA -0.231 4.116 4.350 -0.005 0.000 0.261 6 T C 0.797 175.491 174.700 -0.010 0.000 1.053 6 T CA 1.844 63.940 62.100 -0.007 0.000 1.158 6 T CB 0.368 69.233 68.868 -0.005 0.000 0.863 6 T HN 0.022 8.256 8.240 -0.009 0.000 0.413 7 K N -0.149 120.242 120.400 -0.014 0.000 3.114 7 K HA 0.115 4.424 4.320 -0.017 0.000 0.265 7 K C -1.495 175.089 176.600 -0.026 0.000 2.535 7 K CA 0.286 56.563 56.287 -0.017 0.000 1.519 7 K CB 1.154 33.647 32.500 -0.011 0.000 2.789 7 K HN -0.271 7.969 8.250 -0.015 0.000 0.450 8 K N -2.966 117.418 120.400 -0.028 0.000 2.927 8 K HA -0.013 4.278 4.320 -0.049 0.000 0.305 8 K C -1.861 174.717 176.600 -0.037 0.000 1.129 8 K CA 0.065 56.326 56.287 -0.044 0.000 0.898 8 K CB 1.262 33.726 32.500 -0.059 0.000 1.401 8 K HN -0.236 8.002 8.250 -0.021 0.000 0.372 9 G N 0.260 109.032 108.800 -0.047 0.000 3.403 9 G HA2 -0.057 3.884 3.960 -0.032 0.000 0.156 9 G HA3 -0.057 3.891 3.960 -0.021 0.000 0.156 9 G C -1.987 172.886 174.900 -0.045 0.000 1.210 9 G CA 0.217 45.296 45.100 -0.035 0.000 1.452 9 G HN -0.108 8.147 8.290 -0.058 0.000 0.720 10 R N 2.207 122.700 120.500 -0.011 0.000 4.231 10 R HA 0.335 4.689 4.340 0.023 0.000 0.250 10 R C -0.973 175.341 176.300 0.024 0.000 1.600 10 R CA -1.493 54.618 56.100 0.019 0.000 1.523 10 R CB -0.892 29.433 30.300 0.041 0.000 1.422 10 R HN 0.132 8.400 8.270 -0.004 0.000 0.759 11 R N 1.243 121.741 120.500 -0.004 0.000 2.638 11 R HA -0.224 4.123 4.340 0.012 0.000 0.268 11 R C 0.260 176.609 176.300 0.081 0.000 1.006 11 R CA 0.565 56.679 56.100 0.024 0.000 1.088 11 R CB 0.970 31.270 30.300 0.000 0.000 0.950 11 R HN -0.511 7.660 8.270 -0.067 0.058 0.419 12 N N 5.137 123.870 118.700 0.056 0.000 2.173 12 N HA -0.157 4.615 4.740 0.054 0.000 0.184 12 N C 0.328 175.864 175.510 0.043 0.000 1.025 12 N CA 1.876 54.954 53.050 0.047 0.000 0.852 12 N CB -0.222 38.281 38.487 0.027 0.000 0.998 12 N HN 0.234 8.636 8.380 0.038 0.000 0.427 13 R N -1.382 119.142 120.500 0.040 0.000 2.091 13 R HA -0.204 4.132 4.340 -0.007 0.000 0.238 13 R C 0.075 176.373 176.300 -0.003 0.000 1.136 13 R CA 0.717 56.826 56.100 0.015 0.000 0.959 13 R CB -0.748 29.562 30.300 0.017 0.000 0.856 13 R HN -0.062 8.230 8.270 0.037 0.000 0.437 14 F N 2.911 122.804 119.950 -0.095 0.000 2.578 14 F HA -0.162 4.270 4.527 -0.158 0.000 0.381 14 F C -1.270 174.446 175.800 -0.141 0.000 1.069 14 F CA 0.443 58.353 58.000 -0.149 0.000 1.231 14 F CB 0.657 39.540 39.000 -0.194 0.000 1.086 14 F HN -0.505 7.888 8.300 0.176 0.013 0.564 15 K N 5.141 125.064 120.400 -0.795 0.000 2.340 15 K HA 0.112 4.301 4.320 -0.218 0.000 0.244 15 K C -1.833 174.127 176.600 -1.066 0.000 0.973 15 K CA -1.660 54.289 56.287 -0.565 0.000 0.828 15 K CB 2.460 34.786 32.500 -0.289 0.000 1.226 15 K HN -0.481 7.026 8.250 -1.238 0.000 0.437 16 W N 0.304 121.372 121.300 -0.387 0.000 2.088 16 W HA -0.152 4.278 4.660 -0.384 0.000 0.289 16 W C 0.196 176.544 176.519 -0.285 0.000 0.926 16 W CA 1.517 58.683 57.345 -0.299 0.000 1.153 16 W CB 0.290 29.666 29.460 -0.140 0.000 1.205 16 W HN 0.133 8.340 8.180 0.044 0.000 0.481 17 G N -6.336 102.518 108.800 0.089 0.000 2.352 17 G HA2 -0.128 3.817 3.960 -0.026 0.000 0.302 17 G HA3 -0.128 3.970 3.960 -0.032 -0.157 0.302 17 G C -2.367 172.526 174.900 -0.012 0.000 1.370 17 G CA -0.512 44.584 45.100 -0.007 0.000 0.918 17 G HN -0.604 7.781 8.290 0.158 0.000 0.610 18 P HA -0.090 4.322 4.420 -0.013 0.000 0.214 18 P C 0.811 178.099 177.300 -0.020 0.000 1.162 18 P CA 2.422 65.513 63.100 -0.016 0.000 0.874 18 P CB 0.296 31.990 31.700 -0.010 0.000 0.784 19 A N -2.665 120.144 122.820 -0.019 0.000 1.873 19 A HA -0.236 4.077 4.320 -0.011 0.000 0.215 19 A C 2.037 179.596 177.584 -0.042 0.000 1.186 19 A CA 2.914 54.939 52.037 -0.019 0.000 0.616 19 A CB -1.017 17.976 19.000 -0.012 0.000 0.823 19 A HN 0.445 8.584 8.150 -0.019 0.000 0.442 20 S N -0.876 114.798 115.700 -0.043 0.000 2.380 20 S HA -0.516 3.917 4.470 -0.062 0.000 0.229 20 S C 2.184 176.622 174.600 -0.270 0.000 1.043 20 S CA 3.321 61.475 58.200 -0.076 0.000 1.038 20 S CB -0.871 62.371 63.200 0.069 0.000 0.872 20 S HN 0.181 8.479 8.310 -0.019 0.000 0.456 21 Q N -0.032 119.626 119.800 -0.238 0.000 2.050 21 Q HA -0.316 3.599 4.340 -0.709 0.000 0.202 21 Q C 2.173 178.021 176.000 -0.253 0.000 0.980 21 Q CA 2.739 58.313 55.803 -0.382 0.000 0.840 21 Q CB -1.140 27.498 28.738 -0.167 0.000 0.898 21 Q HN -0.089 7.968 8.270 -0.123 0.139 0.424 22 Q N 0.102 119.899 119.800 -0.006 0.000 2.077 22 Q HA -0.316 4.191 4.340 0.278 0.000 0.206 22 Q C 2.335 178.321 176.000 -0.024 0.000 0.989 22 Q CA 3.099 58.953 55.803 0.085 0.000 0.853 22 Q CB -0.731 28.034 28.738 0.044 0.000 0.907 22 Q HN -0.605 7.582 8.270 -0.024 0.069 0.418 23 I N -0.226 120.268 120.570 -0.126 0.000 2.118 23 I HA -0.438 3.858 4.170 -0.063 -0.164 0.241 23 I C 2.639 178.582 176.117 -0.290 0.000 1.070 23 I CA 3.177 64.385 61.300 -0.153 0.000 1.327 23 I CB -0.941 36.977 38.000 -0.136 0.000 1.034 23 I HN 0.166 8.134 8.210 -0.119 0.170 0.405 24 L N -1.861 118.963 121.223 -0.666 0.000 2.012 24 L HA -0.491 3.203 4.340 -1.077 0.000 0.210 24 L C 2.470 178.963 176.870 -0.628 0.000 1.073 24 L CA 3.304 57.446 54.840 -1.164 0.000 0.748 24 L CB -0.499 40.254 42.059 -2.177 0.000 0.891 24 L HN -0.028 7.781 8.230 -0.702 0.000 0.431 25 F N -1.866 117.850 119.950 -0.390 0.000 2.095 25 F HA -0.461 3.999 4.527 -0.111 0.000 0.298 25 F C 2.324 178.146 175.800 0.037 0.000 1.104 25 F CA 3.827 61.745 58.000 -0.137 0.000 1.232 25 F CB -0.634 38.290 39.000 -0.128 0.000 0.987 25 F HN 0.214 8.185 8.300 -0.548 0.000 0.475 26 Q N -4.014 115.896 119.800 0.183 0.000 2.466 26 Q HA -0.148 4.402 4.340 0.180 -0.102 0.210 26 Q C 0.628 176.731 176.000 0.171 0.000 0.961 26 Q CA 1.280 57.176 55.803 0.155 0.000 0.953 26 Q CB -0.678 28.116 28.738 0.094 0.000 1.011 26 Q HN 0.391 8.623 8.270 0.112 0.106 0.516 27 A N 0.390 123.340 122.820 0.217 0.000 1.887 27 A HA -0.131 4.351 4.320 0.270 0.000 0.212 27 A C 1.011 178.880 177.584 0.474 0.000 1.198 27 A CA 2.004 54.249 52.037 0.347 0.000 0.628 27 A CB 0.260 19.533 19.000 0.455 0.000 0.847 27 A HN -0.327 7.716 8.150 0.157 0.202 0.449 28 Y N 0.283 120.807 120.300 0.373 0.000 2.181 28 Y HA -0.410 4.374 4.550 0.390 0.000 0.284 28 Y C 2.054 178.084 175.900 0.217 0.000 1.179 28 Y CA 3.520 61.829 58.100 0.348 0.000 1.179 28 Y CB -0.243 38.452 38.460 0.391 0.000 0.973 28 Y HN -0.132 8.453 8.280 0.613 0.062 0.519 29 E N -1.581 118.817 120.200 0.330 0.000 2.049 29 E HA -0.521 3.937 4.350 0.180 0.000 0.198 29 E C 2.163 178.841 176.600 0.129 0.000 1.007 29 E CA 3.103 59.618 56.400 0.192 0.000 0.809 29 E CB -0.517 29.273 29.700 0.149 0.000 0.749 29 E HN 0.278 8.848 8.360 0.358 0.004 0.450 30 R N -1.568 119.014 120.500 0.136 0.000 2.056 30 R HA -0.202 4.177 4.340 0.065 0.000 0.220 30 R C 1.540 177.873 176.300 0.055 0.000 1.187 30 R CA 2.145 58.297 56.100 0.088 0.000 0.932 30 R CB 0.746 31.105 30.300 0.097 0.000 0.821 30 R HN -0.507 7.781 8.270 0.181 0.090 0.449 31 Q N -2.305 117.532 119.800 0.063 0.000 2.356 31 Q HA 0.207 4.520 4.340 -0.046 0.000 0.270 31 Q C -1.388 174.561 176.000 -0.084 0.000 1.058 31 Q CA -0.197 55.593 55.803 -0.022 0.000 0.802 31 Q CB 1.909 30.629 28.738 -0.031 0.000 1.303 31 Q HN 0.039 8.390 8.270 0.135 0.000 0.444 32 K N 5.236 125.526 120.400 -0.183 0.000 2.374 32 K HA 0.136 4.257 4.320 -0.331 0.000 0.202 32 K C -1.256 175.149 176.600 -0.324 0.000 1.040 32 K CA 0.057 56.167 56.287 -0.295 0.000 1.085 32 K CB 0.645 32.963 32.500 -0.303 0.000 0.873 32 K HN 0.315 8.474 8.250 -0.152 0.000 0.539 33 N N -0.508 118.017 118.700 -0.292 0.000 2.573 33 N HA 0.419 4.967 4.740 -0.320 0.000 0.262 33 N C -2.580 172.742 175.510 -0.314 0.000 1.029 33 N CA -2.166 50.713 53.050 -0.286 0.000 0.882 33 N CB 2.097 40.474 38.487 -0.183 0.000 1.204 33 N HN -0.423 7.812 8.380 -0.242 0.000 0.519 34 P HA 0.208 4.544 4.420 -0.405 -0.159 0.273 34 P C -0.912 176.276 177.300 -0.187 0.000 1.319 34 P CA 0.003 62.851 63.100 -0.420 0.000 0.885 34 P CB 0.018 31.324 31.700 -0.658 0.000 1.015 35 S N 5.910 121.540 115.700 -0.116 0.000 2.291 35 S HA -0.131 4.300 4.470 -0.065 0.000 0.185 35 S C -0.135 174.454 174.600 -0.017 0.000 0.996 35 S CA 2.522 60.685 58.200 -0.061 0.000 0.997 35 S CB 0.828 63.995 63.200 -0.055 0.000 0.899 35 S HN 0.203 8.546 8.310 -0.114 -0.102 0.493 36 K N -0.457 119.942 120.400 -0.001 0.000 3.248 36 K HA 0.260 4.602 4.320 0.036 0.000 0.255 36 K C 1.170 177.792 176.600 0.038 0.000 1.395 36 K CA 0.317 56.618 56.287 0.024 0.000 1.139 36 K CB -0.366 32.148 32.500 0.024 0.000 2.091 36 K HN -0.361 7.885 8.250 -0.008 0.000 0.408 37 E N 0.974 121.196 120.200 0.035 0.000 2.082 37 E HA -0.444 3.935 4.350 0.049 0.000 0.215 37 E C 1.846 178.486 176.600 0.066 0.000 1.048 37 E CA 3.814 60.242 56.400 0.046 0.000 0.869 37 E CB -1.201 28.520 29.700 0.035 0.000 0.773 37 E HN 0.234 8.610 8.360 0.027 0.000 0.466 38 E N -1.728 118.510 120.200 0.063 0.000 2.464 38 E HA -0.562 3.846 4.350 0.098 0.000 0.250 38 E C 2.262 178.949 176.600 0.146 0.000 1.063 38 E CA 3.217 59.672 56.400 0.091 0.000 1.155 38 E CB -0.585 29.147 29.700 0.053 0.000 1.041 38 E HN 0.277 8.663 8.360 0.044 0.000 0.495 39 R N -1.012 119.577 120.500 0.149 0.000 2.062 39 R HA -0.258 4.285 4.340 0.337 0.000 0.229 39 R C 2.155 178.576 176.300 0.200 0.000 1.128 39 R CA 3.246 59.484 56.100 0.230 0.000 0.960 39 R CB -0.007 30.414 30.300 0.201 0.000 0.855 39 R HN 0.145 8.473 8.270 0.097 0.000 0.432 40 E N -1.271 119.014 120.200 0.141 0.000 2.031 40 E HA -0.322 4.102 4.350 0.122 0.000 0.193 40 E C 2.451 179.116 176.600 0.108 0.000 0.994 40 E CA 2.859 59.327 56.400 0.113 0.000 0.800 40 E CB -0.740 29.009 29.700 0.081 0.000 0.752 40 E HN -0.240 8.103 8.360 0.118 0.088 0.447 41 T N 3.004 117.619 114.554 0.101 0.000 2.592 41 T HA -0.402 3.996 4.350 0.080 0.000 0.267 41 T C 1.704 176.475 174.700 0.118 0.000 1.060 41 T CA 4.625 66.783 62.100 0.096 0.000 1.167 41 T CB -0.263 68.659 68.868 0.090 0.000 0.863 41 T HN 0.372 8.558 8.240 0.095 0.111 0.431 42 L N 1.164 122.480 121.223 0.156 0.000 2.013 42 L HA -0.389 4.031 4.340 0.134 0.000 0.212 42 L C 2.160 179.134 176.870 0.173 0.000 1.073 42 L CA 3.127 58.071 54.840 0.172 0.000 0.753 42 L CB -0.243 41.974 42.059 0.263 0.000 0.890 42 L HN 0.120 8.263 8.230 0.169 0.188 0.432 43 V N -1.919 118.113 119.914 0.197 0.000 2.287 43 V HA -0.534 3.736 4.120 0.249 0.000 0.248 43 V C 1.598 177.774 176.094 0.137 0.000 1.053 43 V CA 5.158 67.573 62.300 0.192 0.000 1.027 43 V CB -0.814 31.113 31.823 0.173 0.000 0.646 43 V HN 0.193 8.503 8.190 0.200 0.000 0.447 44 E N -0.641 119.623 120.200 0.107 0.000 2.005 44 E HA -0.403 3.989 4.350 0.070 0.000 0.198 44 E C 2.031 178.674 176.600 0.073 0.000 1.010 44 E CA 3.052 59.498 56.400 0.078 0.000 0.825 44 E CB -0.740 28.999 29.700 0.066 0.000 0.769 44 E HN -0.708 7.638 8.360 0.111 0.080 0.456 45 E N 0.006 120.250 120.200 0.072 0.000 2.113 45 E HA -0.440 3.939 4.350 0.048 0.000 0.210 45 E C 2.435 179.070 176.600 0.058 0.000 1.040 45 E CA 2.932 59.367 56.400 0.059 0.000 0.847 45 E CB -0.077 29.659 29.700 0.060 0.000 0.755 45 E HN 0.173 8.580 8.360 0.079 0.000 0.459 46 C N -1.663 117.689 119.300 0.086 0.000 2.462 46 C HA -0.405 4.098 4.460 0.073 0.000 0.278 46 C C 1.573 176.616 174.990 0.089 0.000 1.253 46 C CA 4.123 63.207 59.018 0.109 0.000 1.713 46 C CB -0.919 26.962 27.740 0.235 0.000 2.049 46 C HN 0.233 8.412 8.230 0.105 0.114 0.477 47 N N 0.038 118.789 118.700 0.086 0.000 2.094 47 N HA -0.403 4.362 4.740 0.042 0.000 0.191 47 N C 2.424 177.953 175.510 0.032 0.000 1.023 47 N CA 4.066 57.147 53.050 0.053 0.000 0.857 47 N CB -0.143 38.375 38.487 0.052 0.000 1.013 47 N HN 0.151 8.408 8.380 0.100 0.183 0.426 48 R N 0.132 120.653 120.500 0.035 0.000 2.103 48 R HA -0.344 4.008 4.340 0.019 0.000 0.234 48 R C 2.656 178.966 176.300 0.016 0.000 1.132 48 R CA 3.594 59.708 56.100 0.024 0.000 0.925 48 R CB 0.002 30.318 30.300 0.027 0.000 0.842 48 R HN 0.420 8.712 8.270 0.045 0.005 0.430 49 A N -2.883 119.949 122.820 0.020 0.000 2.024 49 A HA -0.242 4.081 4.320 0.006 0.000 0.220 49 A C 1.802 179.387 177.584 0.001 0.000 1.164 49 A CA 2.902 54.945 52.037 0.010 0.000 0.643 49 A CB -0.582 18.425 19.000 0.010 0.000 0.806 49 A HN -0.020 8.147 8.150 0.029 0.000 0.451 50 E N -1.788 118.413 120.200 0.002 0.000 2.060 50 E HA -0.133 4.199 4.350 -0.030 0.000 0.189 50 E C 2.541 179.125 176.600 -0.025 0.000 0.974 50 E CA 2.593 58.980 56.400 -0.021 0.000 0.808 50 E CB 0.255 29.936 29.700 -0.031 0.000 0.768 50 E HN 0.048 8.277 8.360 0.016 0.141 0.453 51 C N -0.056 119.236 119.300 -0.014 0.000 2.411 51 C HA -0.285 4.163 4.460 -0.020 0.000 0.279 51 C C 1.980 176.962 174.990 -0.013 0.000 1.288 51 C CA 3.799 62.809 59.018 -0.013 0.000 1.764 51 C CB -0.918 26.820 27.740 -0.004 0.000 1.974 51 C HN 0.450 8.567 8.230 -0.004 0.110 0.498 52 I N 1.343 121.907 120.570 -0.009 0.000 2.226 52 I HA -0.441 3.725 4.170 -0.007 0.000 0.245 52 I C 2.492 178.601 176.117 -0.014 0.000 1.100 52 I CA 3.643 64.938 61.300 -0.008 0.000 1.374 52 I CB -0.296 37.701 38.000 -0.005 0.000 1.057 52 I HN -0.350 7.836 8.210 -0.006 0.020 0.413 53 Q N -0.769 119.019 119.800 -0.019 0.000 2.297 53 Q HA -0.271 4.057 4.340 -0.021 0.000 0.208 53 Q C 1.104 177.088 176.000 -0.026 0.000 0.981 53 Q CA 2.560 58.348 55.803 -0.025 0.000 0.876 53 Q CB -0.166 28.551 28.738 -0.035 0.000 0.921 53 Q HN -0.268 7.873 8.270 -0.020 0.117 0.446 54 R N -4.792 115.693 120.500 -0.026 0.000 2.437 54 R HA 0.207 4.532 4.340 -0.025 0.000 0.257 54 R C 0.199 176.488 176.300 -0.018 0.000 0.927 54 R CA -1.740 54.345 56.100 -0.025 0.000 1.078 54 R CB -0.023 30.259 30.300 -0.030 0.000 1.161 54 R HN -0.520 7.548 8.270 -0.024 0.187 0.529 55 G N 1.293 110.085 108.800 -0.014 0.000 2.341 55 G HA2 -0.392 3.563 3.960 -0.008 0.000 0.292 55 G HA3 -0.392 3.562 3.960 -0.010 0.000 0.292 55 G C -0.019 174.876 174.900 -0.009 0.000 1.021 55 G CA 1.079 46.173 45.100 -0.010 0.000 0.905 55 G HN -0.303 7.841 8.290 -0.014 0.137 0.508 56 V N -0.923 118.985 119.914 -0.010 0.000 2.732 56 V HA -0.046 4.069 4.120 -0.008 0.000 0.297 56 V C 0.281 176.372 176.094 -0.005 0.000 1.060 56 V CA 0.064 62.359 62.300 -0.008 0.000 1.038 56 V CB 1.475 33.291 31.823 -0.011 0.000 1.003 56 V HN -0.282 7.791 8.190 -0.012 0.111 0.481 57 S N 5.840 121.538 115.700 -0.003 0.000 2.552 57 S HA 0.025 4.495 4.470 -0.000 0.000 0.289 57 S C 0.104 174.705 174.600 0.002 0.000 1.304 57 S CA -0.694 57.506 58.200 -0.000 0.000 1.063 57 S CB 0.666 63.866 63.200 -0.000 0.000 0.848 57 S HN 0.090 8.398 8.310 -0.004 0.000 0.499 58 P HA -0.088 4.336 4.420 0.008 0.000 0.215 58 P C 0.725 178.030 177.300 0.008 0.000 1.157 58 P CA 2.087 65.191 63.100 0.007 0.000 0.868 58 P CB 0.136 31.840 31.700 0.008 0.000 0.788 59 S N -3.854 111.850 115.700 0.007 0.000 2.653 59 S HA -0.108 4.367 4.470 0.009 0.000 0.233 59 S C 0.630 175.234 174.600 0.006 0.000 0.970 59 S CA 1.426 59.630 58.200 0.007 0.000 0.947 59 S CB -0.887 62.317 63.200 0.006 0.000 0.771 59 S HN 0.005 8.318 8.310 0.006 0.000 0.538 60 Q N 0.351 120.154 119.800 0.005 0.000 2.147 60 Q HA 0.240 4.687 4.340 0.005 -0.103 0.287 60 Q C -0.565 175.437 176.000 0.003 0.000 0.863 60 Q CA -0.429 55.377 55.803 0.004 0.000 1.073 60 Q CB -0.070 28.669 28.738 0.001 0.000 1.298 60 Q HN -0.334 7.711 8.270 0.005 0.229 0.411 61 A N 1.350 124.174 122.820 0.007 0.000 2.024 61 A HA -0.276 4.045 4.320 0.002 0.000 0.220 61 A C 0.822 178.409 177.584 0.005 0.000 1.164 61 A CA 3.445 55.486 52.037 0.006 0.000 0.643 61 A CB -0.183 18.824 19.000 0.013 0.000 0.806 61 A HN 0.061 8.136 8.150 0.009 0.080 0.451 62 Q N -0.444 119.361 119.800 0.008 0.000 2.364 62 Q HA -0.113 4.405 4.340 0.010 -0.172 0.207 62 Q C 2.312 178.313 176.000 0.000 0.000 0.970 62 Q CA 1.513 57.321 55.803 0.008 0.000 0.888 62 Q CB -1.456 27.290 28.738 0.013 0.000 0.951 62 Q HN 0.191 8.438 8.270 0.010 0.030 0.469 63 G N 0.504 109.302 108.800 -0.003 0.000 2.499 63 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.221 63 G HA3 -0.337 3.669 3.960 -0.007 -0.049 0.221 63 G C 0.974 175.866 174.900 -0.013 0.000 1.109 63 G CA 1.693 46.788 45.100 -0.007 0.000 0.749 63 G HN 0.167 8.273 8.290 -0.001 0.184 0.568 64 L N 0.527 121.739 121.223 -0.018 0.000 2.149 64 L HA -0.652 3.664 4.340 -0.040 0.000 0.223 64 L C 1.580 178.431 176.870 -0.031 0.000 1.089 64 L CA 2.611 57.431 54.840 -0.033 0.000 0.800 64 L CB -0.384 41.651 42.059 -0.040 0.000 0.897 64 L HN -0.718 7.456 8.230 -0.014 0.047 0.443 65 G N -3.905 104.886 108.800 -0.016 0.000 4.011 65 G HA2 -0.645 3.313 3.960 -0.003 0.000 0.348 65 G HA3 -0.645 3.308 3.960 -0.011 0.000 0.348 65 G C 1.649 176.545 174.900 -0.006 0.000 1.310 65 G CA 1.849 46.943 45.100 -0.009 0.000 1.056 65 G HN -0.018 8.242 8.290 -0.010 0.024 0.728 66 S N 5.311 121.001 115.700 -0.017 0.000 2.393 66 S HA -0.357 4.109 4.470 -0.007 0.000 0.235 66 S C 0.511 175.103 174.600 -0.014 0.000 1.061 66 S CA 3.189 61.379 58.200 -0.018 0.000 1.129 66 S CB 0.142 63.321 63.200 -0.035 0.000 1.011 66 S HN -0.024 8.248 8.310 -0.023 0.025 0.436 67 N N -3.075 115.585 118.700 -0.067 0.000 2.467 67 N HA 0.004 4.694 4.740 -0.084 0.000 0.278 67 N C -1.199 174.246 175.510 -0.108 0.000 1.306 67 N CA -1.013 51.936 53.050 -0.169 0.000 0.905 67 N CB 0.111 38.385 38.487 -0.355 0.000 1.236 67 N HN -0.551 7.783 8.380 -0.073 0.003 0.509 68 L N 1.915 123.156 121.223 0.030 0.000 2.562 68 L HA -0.027 4.314 4.340 0.002 0.000 0.271 68 L C -0.587 176.371 176.870 0.147 0.000 1.167 68 L CA 0.116 54.983 54.840 0.046 0.000 0.917 68 L CB 0.157 42.233 42.059 0.029 0.000 1.187 68 L HN -0.427 7.670 8.230 0.041 0.158 0.482 69 V N 9.683 129.659 119.914 0.104 0.000 2.382 69 V HA -0.169 4.026 4.120 0.125 0.000 0.250 69 V C -0.439 175.691 176.094 0.060 0.000 1.069 69 V CA 0.716 63.069 62.300 0.088 0.000 1.130 69 V CB -1.225 30.630 31.823 0.053 0.000 1.165 69 V HN 0.144 8.349 8.190 0.025 0.000 0.483 70 T N 5.295 119.857 114.554 0.013 0.000 2.899 70 T HA 0.093 4.462 4.350 0.032 0.000 0.284 70 T C 0.839 175.564 174.700 0.042 0.000 1.004 70 T CA -1.966 60.140 62.100 0.011 0.000 1.043 70 T CB 2.124 70.975 68.868 -0.029 0.000 1.013 70 T HN -0.428 7.781 8.240 -0.033 0.011 0.518 71 E N 3.223 123.461 120.200 0.062 0.000 2.095 71 E HA -0.395 4.059 4.350 0.175 0.000 0.212 71 E C 1.219 177.890 176.600 0.119 0.000 1.044 71 E CA 4.085 60.547 56.400 0.102 0.000 0.857 71 E CB -0.597 29.129 29.700 0.043 0.000 0.764 71 E HN 0.648 9.034 8.360 0.043 0.000 0.462 72 V N -0.526 119.398 119.914 0.016 0.000 2.546 72 V HA -0.344 3.793 4.120 0.027 0.000 0.254 72 V C 2.335 178.484 176.094 0.091 0.000 1.076 72 V CA 2.880 65.192 62.300 0.021 0.000 1.087 72 V CB -0.686 31.098 31.823 -0.065 0.000 0.674 72 V HN 0.001 8.170 8.190 -0.034 0.000 0.470 73 R N -1.145 119.358 120.500 0.004 0.000 2.070 73 R HA -0.298 3.954 4.340 -0.147 0.000 0.233 73 R C 2.494 179.081 176.300 0.478 0.000 1.137 73 R CA 2.405 58.485 56.100 -0.034 0.000 0.945 73 R CB -1.094 28.909 30.300 -0.494 0.000 0.845 73 R HN 0.113 8.208 8.270 -0.016 0.166 0.430 74 V N 0.816 121.090 119.914 0.600 0.000 2.358 74 V HA -0.391 4.324 4.120 0.991 0.000 0.246 74 V C 1.194 177.675 176.094 0.645 0.000 1.047 74 V CA 3.566 66.328 62.300 0.770 0.000 1.035 74 V CB -0.217 31.992 31.823 0.643 0.000 0.658 74 V HN -0.284 8.069 8.190 0.417 0.088 0.452 75 Y N -0.653 119.847 120.300 0.335 0.000 2.114 75 Y HA -0.624 4.073 4.550 0.246 0.000 0.282 75 Y C 1.746 177.748 175.900 0.171 0.000 1.165 75 Y CA 4.442 62.674 58.100 0.221 0.000 1.148 75 Y CB -0.238 38.296 38.460 0.124 0.000 0.972 75 Y HN 0.371 8.970 8.280 0.532 0.000 0.504 76 N N -1.243 117.662 118.700 0.341 0.000 2.018 76 N HA -0.467 4.353 4.740 0.135 0.000 0.196 76 N C 1.917 177.527 175.510 0.167 0.000 1.043 76 N CA 3.715 56.886 53.050 0.203 0.000 0.856 76 N CB 0.002 38.589 38.487 0.167 0.000 1.042 76 N HN -0.090 8.329 8.380 0.384 0.191 0.423 77 W N -0.023 121.352 121.300 0.125 0.000 2.335 77 W HA -0.361 4.294 4.660 -0.007 0.000 0.311 77 W C 1.801 178.256 176.519 -0.105 0.000 1.213 77 W CA 3.053 60.369 57.345 -0.048 0.000 1.274 77 W CB -0.946 28.359 29.460 -0.258 0.000 1.148 77 W HN 0.096 8.619 8.180 0.573 0.000 0.498 78 F N 0.519 119.857 119.950 -1.020 0.000 2.126 78 F HA -0.482 3.250 4.527 -1.324 0.000 0.299 78 F C 1.988 177.481 175.800 -0.512 0.000 1.096 78 F CA 3.800 61.239 58.000 -0.934 0.000 1.255 78 F CB -0.862 37.779 39.000 -0.598 0.000 0.997 78 F HN -0.310 7.626 8.300 -0.607 0.000 0.479 79 A N -3.444 119.266 122.820 -0.184 0.000 2.209 79 A HA -0.170 4.028 4.320 -0.203 0.000 0.212 79 A C 0.582 178.081 177.584 -0.142 0.000 1.158 79 A CA 2.082 54.007 52.037 -0.186 0.000 0.742 79 A CB -1.369 17.507 19.000 -0.206 0.000 0.790 79 A HN 0.123 8.125 8.150 -0.140 0.064 0.472 80 N N -1.476 117.146 118.700 -0.130 0.000 2.124 80 N HA -0.299 4.380 4.740 -0.102 0.000 0.188 80 N C 1.666 177.099 175.510 -0.128 0.000 1.045 80 N CA 3.079 56.068 53.050 -0.101 0.000 0.846 80 N CB 0.674 39.145 38.487 -0.027 0.000 1.020 80 N HN -0.329 7.744 8.380 -0.161 0.210 0.432 81 R N -0.171 120.213 120.500 -0.193 0.000 2.133 81 R HA -0.327 4.073 4.340 -0.088 -0.112 0.245 81 R C 2.681 178.933 176.300 -0.080 0.000 1.137 81 R CA 2.811 58.821 56.100 -0.149 0.000 0.947 81 R CB -0.530 29.614 30.300 -0.259 0.000 0.865 81 R HN 0.248 8.340 8.270 -0.296 0.000 0.437 82 R N -3.985 116.449 120.500 -0.110 0.000 2.148 82 R HA -0.251 4.043 4.340 -0.077 0.000 0.223 82 R C 2.126 178.368 176.300 -0.098 0.000 1.088 82 R CA 3.057 59.096 56.100 -0.101 0.000 0.985 82 R CB -0.742 29.478 30.300 -0.133 0.000 0.880 82 R HN 0.205 8.387 8.270 -0.147 0.000 0.451 83 K N 0.666 120.999 120.400 -0.112 0.000 2.116 83 K HA -0.159 4.101 4.320 -0.100 0.000 0.203 83 K C 1.966 178.521 176.600 -0.075 0.000 1.052 83 K CA 2.382 58.595 56.287 -0.123 0.000 0.952 83 K CB -0.305 32.078 32.500 -0.196 0.000 0.729 83 K HN 0.174 8.192 8.250 -0.123 0.158 0.446 84 E N -1.402 118.766 120.200 -0.052 0.000 2.160 84 E HA -0.360 4.037 4.350 0.031 -0.028 0.195 84 E C 2.437 179.079 176.600 0.069 0.000 0.991 84 E CA 3.414 59.824 56.400 0.016 0.000 0.810 84 E CB -0.189 29.517 29.700 0.009 0.000 0.742 84 E HN 0.228 8.359 8.360 -0.073 0.185 0.466 85 E N -1.092 119.134 120.200 0.043 0.000 2.008 85 E HA -0.191 4.224 4.350 0.108 0.000 0.191 85 E C 1.752 178.412 176.600 0.101 0.000 0.986 85 E CA 2.336 58.777 56.400 0.069 0.000 0.807 85 E CB -0.119 29.589 29.700 0.014 0.000 0.766 85 E HN -0.746 7.493 8.360 0.002 0.122 0.450 86 A N -0.197 122.641 122.820 0.031 0.000 1.948 86 A HA -0.315 3.975 4.320 -0.051 0.000 0.220 86 A C 2.368 180.074 177.584 0.204 0.000 1.177 86 A CA 2.986 55.047 52.037 0.040 0.000 0.636 86 A CB -0.648 18.341 19.000 -0.018 0.000 0.815 86 A HN -0.124 7.848 8.150 -0.023 0.164 0.449 87 F N -1.006 118.952 119.950 0.013 0.000 2.026 87 F HA -0.330 4.202 4.527 0.008 0.000 0.296 87 F C 1.876 177.695 175.800 0.032 0.000 1.133 87 F CA 2.005 60.013 58.000 0.013 0.000 1.188 87 F CB -0.528 38.469 39.000 -0.004 0.000 0.968 87 F HN 0.269 8.688 8.300 0.258 0.035 0.476 88 R N -1.188 119.433 120.500 0.202 0.000 2.120 88 R HA -0.375 4.353 4.340 0.013 -0.381 0.234 88 R C 2.664 179.031 176.300 0.111 0.000 1.123 88 R CA 2.089 58.246 56.100 0.095 0.000 0.975 88 R CB -0.711 29.649 30.300 0.100 0.000 0.866 88 R HN -0.505 7.929 8.270 0.273 0.000 0.446 89 H N -0.873 118.224 119.070 0.046 0.000 2.457 89 H HA -0.194 4.375 4.556 0.022 0.000 0.297 89 H C 1.207 176.546 175.328 0.017 0.000 1.092 89 H CA 3.315 59.381 56.048 0.029 0.000 1.309 89 H CB 0.099 29.881 29.762 0.033 0.000 1.382 89 H HN 0.266 8.587 8.280 0.272 0.122 0.535 90 K N -1.900 118.592 120.400 0.154 0.000 2.190 90 K HA -0.085 4.286 4.320 0.084 0.000 0.202 90 K C 1.326 177.928 176.600 0.004 0.000 1.045 90 K CA 1.182 57.516 56.287 0.079 0.000 0.976 90 K CB 0.701 33.254 32.500 0.088 0.000 0.849 90 K HN -0.418 7.751 8.250 0.159 0.176 0.468 91 L N -1.421 119.784 121.223 -0.031 0.000 2.023 91 L HA -0.101 4.195 4.340 -0.074 0.000 0.205 91 L C 0.499 177.337 176.870 -0.053 0.000 1.073 91 L CA 0.952 55.747 54.840 -0.075 0.000 0.745 91 L CB 0.099 42.066 42.059 -0.154 0.000 0.900 91 L HN -0.303 7.914 8.230 -0.022 0.000 0.435 92 A N -2.951 119.846 122.820 -0.039 0.000 2.826 92 A HA -0.317 4.034 4.320 -0.021 -0.044 0.274 92 A C -0.453 177.118 177.584 -0.023 0.000 1.443 92 A CA 1.481 53.499 52.037 -0.031 0.000 0.833 92 A CB -2.072 16.902 19.000 -0.044 0.000 1.023 92 A HN -0.291 7.789 8.150 -0.029 0.052 0.600 93 M N -4.075 115.507 119.600 -0.031 0.000 2.621 93 M HA 0.091 4.579 4.480 0.014 0.000 0.421 93 M C -2.106 174.186 176.300 -0.013 0.000 1.180 93 M CA -0.015 55.279 55.300 -0.009 0.000 0.875 93 M CB 1.098 33.690 32.600 -0.013 0.000 1.572 93 M HN -0.447 7.779 8.290 -0.053 0.032 0.541 94 D N -1.990 118.379 120.400 -0.052 0.000 2.945 94 D HA 0.205 4.691 4.640 -0.258 0.000 0.369 94 D C -0.176 176.069 176.300 -0.091 0.000 1.294 94 D CA -0.996 52.909 54.000 -0.158 0.000 0.778 94 D CB 0.650 41.317 40.800 -0.222 0.000 1.188 94 D HN -0.297 8.046 8.370 -0.044 0.000 0.479 95 T N -0.310 114.263 114.554 0.033 0.000 2.746 95 T HA -0.259 4.130 4.350 0.064 0.000 0.267 95 T C -0.240 174.529 174.700 0.115 0.000 1.039 95 T CA 2.642 64.796 62.100 0.090 0.000 1.142 95 T CB 0.200 69.146 68.868 0.131 0.000 0.866 95 T HN -0.116 8.171 8.240 0.079 0.000 0.444 96 Y N -2.946 117.369 120.300 0.026 0.000 2.418 96 Y HA -0.150 4.423 4.550 0.039 0.000 0.327 96 Y C -0.653 175.267 175.900 0.034 0.000 1.309 96 Y CA -1.395 56.724 58.100 0.031 0.000 1.423 96 Y CB 0.549 39.023 38.460 0.022 0.000 1.423 96 Y HN -0.799 7.611 8.280 0.255 0.023 0.532 97 K N -0.849 119.475 120.400 -0.127 0.000 3.129 97 K HA -0.262 4.059 4.320 0.003 0.000 0.273 97 K C -1.397 175.165 176.600 -0.064 0.000 1.123 97 K CA 0.365 56.548 56.287 -0.172 0.000 0.800 97 K CB -1.747 30.468 32.500 -0.475 0.000 1.238 97 K HN 0.416 8.785 8.250 0.198 0.000 0.492 98 L N -3.267 117.972 121.223 0.026 0.000 2.648 98 L HA -0.305 4.093 4.340 0.097 0.000 0.643 98 L C -1.109 175.847 176.870 0.143 0.000 1.007 98 L CA 0.485 55.388 54.840 0.104 0.000 1.346 98 L CB -0.727 41.425 42.059 0.155 0.000 1.929 98 L HN -0.008 8.215 8.230 0.040 0.031 0.915 99 N N 0.000 118.770 118.700 0.116 0.000 1.763 99 N HA 0.000 4.906 4.740 0.125 -0.091 0.220 99 N CA 0.000 53.139 53.050 0.148 0.000 0.885 99 N CB 0.000 38.550 38.487 0.105 0.000 1.341 99 N HN 0.000 8.439 8.380 0.098 0.000 0.667