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 3jre_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQRVNSDV LTVSTVNSQD QVTQKPLRDS VKQALKNYFA QLNGQDVNDL DATA SEQUENCE YELVLAEVEQ PLLDMVMQYT RGNQTRAALM MGINRGTLRK KLKKYGMN 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 175.957 176.300 -0.571 0.000 1.140 1 M CA 0.000 55.013 55.300 -0.479 0.000 0.988 1 M CB 0.000 32.478 32.600 -0.204 0.000 1.302 2 F N 0.790 120.740 119.950 0.000 0.000 2.469 2 F HA 0.490 4.923 4.527 -0.157 0.000 0.332 2 F C 0.645 176.445 175.800 -0.000 0.000 1.103 2 F CA -0.674 57.326 58.000 0.000 0.000 0.979 2 F CB 1.017 40.017 39.000 -0.000 0.000 1.137 2 F HN 0.332 8.632 8.300 0.000 0.000 0.463 3 E N 1.273 121.574 120.200 0.169 0.000 2.398 3 E HA 0.019 4.274 4.350 -0.158 0.000 0.263 3 E C -0.350 176.309 176.600 0.098 0.000 1.046 3 E CA -0.412 56.046 56.400 0.097 0.000 0.908 3 E CB 0.708 30.447 29.700 0.064 0.000 0.963 3 E HN 0.537 8.897 8.360 0.000 0.000 0.431 4 Q N 2.896 122.735 119.800 0.065 0.000 2.313 4 Q HA 0.024 4.270 4.340 -0.158 0.000 0.266 4 Q C -0.581 175.439 176.000 0.032 0.000 0.989 4 Q CA 0.040 55.872 55.803 0.048 0.000 0.890 4 Q CB 0.637 29.397 28.738 0.035 0.000 1.200 4 Q HN 0.323 8.593 8.270 0.000 0.000 0.396 5 R N 4.400 124.913 120.500 0.022 0.000 2.310 5 R HA 0.283 4.528 4.340 -0.158 0.000 0.316 5 R C -0.658 175.643 176.300 0.003 0.000 1.004 5 R CA -0.592 55.513 56.100 0.009 0.000 0.900 5 R CB 0.754 31.054 30.300 0.001 0.000 1.152 5 R HN 0.616 8.886 8.270 0.000 0.000 0.513 6 V N 1.663 121.579 119.914 0.004 0.000 3.287 6 V HA 0.026 4.051 4.120 -0.158 0.000 0.306 6 V C 0.781 176.873 176.094 -0.004 0.000 1.103 6 V CA 0.140 62.440 62.300 0.001 0.000 1.159 6 V CB 0.724 32.549 31.823 0.004 0.000 1.036 6 V HN 0.875 9.065 8.190 0.000 0.000 0.487 7 N N 0.974 119.671 118.700 -0.005 0.000 2.354 7 N HA -0.105 4.540 4.740 -0.158 0.000 0.179 7 N C 1.867 177.371 175.510 -0.009 0.000 1.021 7 N CA 0.999 54.044 53.050 -0.009 0.000 0.887 7 N CB -0.178 38.304 38.487 -0.008 0.000 0.974 7 N HN 0.895 9.275 8.380 0.000 0.000 0.437 8 S N 0.548 116.244 115.700 -0.005 0.000 2.419 8 S HA -0.145 4.230 4.470 -0.158 0.000 0.235 8 S C 1.051 175.646 174.600 -0.007 0.000 1.019 8 S CA 1.289 59.486 58.200 -0.005 0.000 0.982 8 S CB -0.098 63.101 63.200 -0.001 0.000 0.789 8 S HN 0.220 8.530 8.310 0.000 0.000 0.490 9 D N 0.045 120.441 120.400 -0.007 0.000 2.349 9 D HA 0.258 4.804 4.640 -0.158 0.000 0.214 9 D C 1.403 177.695 176.300 -0.013 0.000 1.063 9 D CA 0.003 53.998 54.000 -0.008 0.000 0.847 9 D CB 0.303 41.100 40.800 -0.004 0.000 0.933 9 D HN 0.221 8.591 8.370 0.000 0.000 0.513 10 V N 0.045 119.949 119.914 -0.017 0.000 2.548 10 V HA -0.010 4.016 4.120 -0.158 0.000 0.249 10 V C 0.851 176.927 176.094 -0.029 0.000 1.055 10 V CA 0.975 63.261 62.300 -0.025 0.000 1.065 10 V CB -0.068 31.738 31.823 -0.028 0.000 0.681 10 V HN 0.144 8.334 8.190 0.000 0.000 0.462 11 L N 1.199 122.405 121.223 -0.028 0.000 2.316 11 L HA 0.555 4.800 4.340 -0.158 0.000 0.280 11 L C -0.104 176.751 176.870 -0.025 0.000 1.006 11 L CA 0.071 54.892 54.840 -0.031 0.000 0.836 11 L CB 1.679 43.716 42.059 -0.036 0.000 1.221 11 L HN 0.246 8.476 8.230 0.000 0.000 0.418 12 T N 0.231 114.771 114.554 -0.023 0.000 2.883 12 T HA 0.856 5.111 4.350 -0.158 0.000 0.296 12 T C -0.702 173.987 174.700 -0.018 0.000 1.117 12 T CA -0.761 61.328 62.100 -0.018 0.000 1.006 12 T CB 2.147 71.007 68.868 -0.014 0.000 1.191 12 T HN 0.104 8.344 8.240 0.000 0.000 0.508 13 V N 0.981 120.886 119.914 -0.015 0.000 2.962 13 V HA 0.591 4.616 4.120 -0.158 0.000 0.313 13 V C 0.061 176.148 176.094 -0.011 0.000 1.099 13 V CA -1.095 61.196 62.300 -0.015 0.000 0.971 13 V CB 2.377 34.190 31.823 -0.017 0.000 1.028 13 V HN 1.116 9.306 8.190 0.000 0.000 0.430 14 S N 2.608 118.302 115.700 -0.010 0.000 2.505 14 S HA 0.504 4.879 4.470 -0.158 0.000 0.276 14 S C 0.243 174.840 174.600 -0.006 0.000 1.274 14 S CA -0.273 57.922 58.200 -0.007 0.000 1.053 14 S CB 0.662 63.858 63.200 -0.006 0.000 0.919 14 S HN 1.032 9.342 8.310 0.000 0.000 0.490 15 T N -0.452 114.100 114.554 -0.004 0.000 2.916 15 T HA 0.714 4.969 4.350 -0.158 0.000 0.292 15 T C -0.673 174.026 174.700 -0.002 0.000 1.055 15 T CA -0.791 61.307 62.100 -0.003 0.000 1.009 15 T CB 1.087 69.954 68.868 -0.002 0.000 1.118 15 T HN 0.247 8.487 8.240 0.000 0.000 0.497 16 V N 3.776 123.690 119.914 -0.001 0.000 2.513 16 V HA 0.524 4.549 4.120 -0.158 0.000 0.299 16 V C 0.103 176.197 176.094 0.001 0.000 1.035 16 V CA -0.976 61.324 62.300 -0.000 0.000 0.889 16 V CB 1.464 33.287 31.823 -0.000 0.000 0.988 16 V HN 1.097 9.287 8.190 0.000 0.000 0.440 17 N N 2.594 121.294 118.700 0.001 0.000 2.491 17 N HA 0.175 4.820 4.740 -0.158 0.000 0.279 17 N C 1.103 176.614 175.510 0.002 0.000 1.236 17 N CA -0.135 52.916 53.050 0.002 0.000 0.982 17 N CB 0.958 39.446 38.487 0.002 0.000 1.194 17 N HN 0.506 8.886 8.380 0.000 0.000 0.582 18 S N -1.325 114.376 115.700 0.002 0.000 2.469 18 S HA -0.142 4.233 4.470 -0.158 0.000 0.238 18 S C 0.865 175.467 174.600 0.002 0.000 0.998 18 S CA 0.801 59.002 58.200 0.002 0.000 0.957 18 S CB -0.318 62.884 63.200 0.003 0.000 0.764 18 S HN 0.630 8.940 8.310 0.000 0.000 0.514 19 Q N 0.825 120.626 119.800 0.002 0.000 2.246 19 Q HA 0.286 4.531 4.340 -0.158 0.000 0.202 19 Q C -0.386 175.615 176.000 0.002 0.000 0.883 19 Q CA 0.202 56.006 55.803 0.002 0.000 0.952 19 Q CB -0.033 28.706 28.738 0.002 0.000 1.078 19 Q HN 0.410 8.680 8.270 0.000 0.000 0.493 20 D N 0.283 120.684 120.400 0.001 0.000 2.716 20 D HA -0.177 4.368 4.640 -0.158 0.000 0.239 20 D C -0.998 175.303 176.300 0.001 0.000 1.125 20 D CA 0.675 54.675 54.000 0.001 0.000 0.681 20 D CB -0.660 40.141 40.800 0.001 0.000 1.070 20 D HN 0.224 8.594 8.370 0.000 0.000 0.432 21 Q N -0.785 119.016 119.800 0.001 0.000 2.365 21 Q HA 0.678 4.923 4.340 -0.158 0.000 0.269 21 Q C -0.816 175.185 176.000 0.001 0.000 1.061 21 Q CA -0.869 54.935 55.803 0.001 0.000 0.816 21 Q CB 2.096 30.835 28.738 0.001 0.000 1.325 21 Q HN 0.043 8.313 8.270 0.000 0.000 0.446 22 V N 2.455 122.369 119.914 0.000 0.000 2.546 22 V HA 0.714 4.739 4.120 -0.158 0.000 0.284 22 V C -0.000 176.094 176.094 -0.000 0.000 1.050 22 V CA -0.004 62.296 62.300 -0.000 0.000 0.981 22 V CB 1.371 33.194 31.823 -0.000 0.000 0.990 22 V HN 0.871 9.061 8.190 0.000 0.000 0.474 23 T N 3.642 118.195 114.554 -0.001 0.000 2.977 23 T HA 0.289 4.544 4.350 -0.158 0.000 0.345 23 T C -1.610 173.089 174.700 -0.002 0.000 1.562 23 T CA -0.766 61.334 62.100 -0.000 0.000 1.090 23 T CB 1.908 70.776 68.868 0.000 0.000 1.383 23 T HN 0.519 8.759 8.240 0.000 0.000 0.484 24 Q N 2.952 122.751 119.800 -0.002 0.000 2.278 24 Q HA 0.451 4.697 4.340 -0.158 0.000 0.257 24 Q C -0.331 175.667 176.000 -0.004 0.000 0.928 24 Q CA -0.443 55.358 55.803 -0.004 0.000 0.932 24 Q CB 1.759 30.495 28.738 -0.004 0.000 1.221 24 Q HN 0.788 9.058 8.270 0.000 0.000 0.434 25 K N 1.648 122.045 120.400 -0.005 0.000 2.422 25 K HA 0.648 4.874 4.320 -0.158 0.000 0.251 25 K C -2.783 173.813 176.600 -0.008 0.000 0.933 25 K CA -2.020 54.264 56.287 -0.005 0.000 0.798 25 K CB 1.818 34.316 32.500 -0.003 0.000 1.238 25 K HN 0.087 8.337 8.250 0.000 0.000 0.428 26 P HA -0.125 4.295 4.420 0.000 0.000 0.264 26 P C 0.511 177.803 177.300 -0.013 0.000 1.179 26 P CA -0.210 62.884 63.100 -0.009 0.000 0.763 26 P CB 0.390 32.087 31.700 -0.006 0.000 0.806 27 L N 4.436 125.649 121.223 -0.018 0.000 2.042 27 L HA -0.192 4.053 4.340 -0.158 0.000 0.210 27 L C 2.400 179.258 176.870 -0.021 0.000 1.076 27 L CA 1.755 56.581 54.840 -0.023 0.000 0.749 27 L CB -0.650 41.391 42.059 -0.030 0.000 0.893 27 L HN 0.317 8.547 8.230 0.000 0.000 0.432 28 R N -0.372 120.118 120.500 -0.015 0.000 2.224 28 R HA -0.283 3.963 4.340 -0.158 0.000 0.255 28 R C 1.838 178.135 176.300 -0.006 0.000 1.130 28 R CA 2.229 58.324 56.100 -0.009 0.000 0.957 28 R CB -0.790 29.509 30.300 -0.002 0.000 0.907 28 R HN 0.487 8.757 8.270 0.000 0.000 0.446 29 D N -0.703 119.694 120.400 -0.005 0.000 2.224 29 D HA -0.028 4.517 4.640 -0.158 0.000 0.205 29 D C 1.852 178.149 176.300 -0.005 0.000 0.965 29 D CA 0.883 54.883 54.000 -0.001 0.000 0.852 29 D CB -0.118 40.683 40.800 0.001 0.000 0.947 29 D HN 0.110 8.480 8.370 0.000 0.000 0.494 30 S N -0.114 115.579 115.700 -0.013 0.000 2.402 30 S HA -0.069 4.306 4.470 -0.158 0.000 0.229 30 S C 2.198 176.783 174.600 -0.026 0.000 1.021 30 S CA 0.317 58.506 58.200 -0.019 0.000 0.974 30 S CB 0.100 63.285 63.200 -0.025 0.000 0.800 30 S HN 0.089 8.399 8.310 0.000 0.000 0.484 31 V N 1.637 121.535 119.914 -0.027 0.000 2.488 31 V HA -0.092 3.933 4.120 -0.158 0.000 0.246 31 V C 2.257 178.335 176.094 -0.027 0.000 1.046 31 V CA 1.325 63.602 62.300 -0.038 0.000 1.053 31 V CB -0.398 31.402 31.823 -0.038 0.000 0.679 31 V HN 0.384 8.574 8.190 0.000 0.000 0.458 32 K N -0.244 120.154 120.400 -0.005 0.000 1.978 32 K HA -0.275 3.950 4.320 -0.158 0.000 0.214 32 K C 2.301 178.909 176.600 0.013 0.000 1.049 32 K CA 2.008 58.305 56.287 0.017 0.000 0.939 32 K CB -0.338 32.179 32.500 0.028 0.000 0.721 32 K HN 0.396 8.646 8.250 0.000 0.000 0.441 33 Q N 0.289 120.094 119.800 0.009 0.000 2.112 33 Q HA -0.223 4.022 4.340 -0.158 0.000 0.206 33 Q C 2.065 178.063 176.000 -0.004 0.000 0.987 33 Q CA 1.759 57.568 55.803 0.010 0.000 0.858 33 Q CB -0.160 28.581 28.738 0.005 0.000 0.905 33 Q HN 0.379 8.649 8.270 0.000 0.000 0.420 34 A N 0.464 123.269 122.820 -0.025 0.000 1.917 34 A HA -0.215 4.010 4.320 -0.158 0.000 0.219 34 A C 2.010 179.557 177.584 -0.062 0.000 1.182 34 A CA 1.550 53.559 52.037 -0.046 0.000 0.633 34 A CB -0.658 18.298 19.000 -0.072 0.000 0.819 34 A HN 0.410 8.560 8.150 0.000 0.000 0.448 35 L N -1.134 120.031 121.223 -0.098 0.000 2.084 35 L HA -0.088 4.157 4.340 -0.158 0.000 0.202 35 L C 2.562 179.304 176.870 -0.214 0.000 1.074 35 L CA 1.405 56.109 54.840 -0.227 0.000 0.757 35 L CB -0.461 41.464 42.059 -0.225 0.000 0.918 35 L HN 0.350 8.580 8.230 0.000 0.000 0.444 36 K N 0.489 120.898 120.400 0.016 0.000 2.127 36 K HA -0.318 3.907 4.320 -0.158 0.000 0.212 36 K C 1.960 178.622 176.600 0.104 0.000 1.050 36 K CA 2.271 58.648 56.287 0.150 0.000 0.929 36 K CB -0.259 32.307 32.500 0.110 0.000 0.715 36 K HN 0.225 8.475 8.250 0.000 0.000 0.457 37 N N 0.183 118.909 118.700 0.043 0.000 2.135 37 N HA -0.181 4.464 4.740 -0.158 0.000 0.186 37 N C 1.763 177.299 175.510 0.044 0.000 1.027 37 N CA 1.422 54.497 53.050 0.042 0.000 0.849 37 N CB -0.536 37.968 38.487 0.029 0.000 1.002 37 N HN 0.361 8.741 8.380 0.000 0.000 0.425 38 Y N -0.096 120.118 120.300 -0.144 0.000 2.151 38 Y HA -0.265 4.193 4.550 -0.153 0.000 0.284 38 Y C 1.645 177.485 175.900 -0.099 0.000 1.166 38 Y CA 1.684 59.675 58.100 -0.181 0.000 1.163 38 Y CB -0.294 37.963 38.460 -0.338 0.000 0.974 38 Y HN -0.044 8.236 8.280 0.000 0.000 0.511 39 F N 0.145 120.023 119.950 -0.120 0.000 2.060 39 F HA -0.129 4.305 4.527 -0.156 0.000 0.295 39 F C 2.710 178.418 175.800 -0.153 0.000 1.120 39 F CA 1.049 58.932 58.000 -0.196 0.000 1.205 39 F CB -1.567 37.402 39.000 -0.052 0.000 0.986 39 F HN 0.144 8.444 8.300 0.000 0.000 0.470 40 A N -0.330 122.564 122.820 0.124 0.000 1.915 40 A HA -0.325 3.900 4.320 -0.158 0.000 0.220 40 A C 2.116 179.700 177.584 0.001 0.000 1.198 40 A CA 2.243 54.309 52.037 0.049 0.000 0.647 40 A CB -1.025 18.004 19.000 0.049 0.000 0.825 40 A HN 0.375 8.525 8.150 0.000 0.000 0.456 41 Q N -1.196 118.590 119.800 -0.023 0.000 2.124 41 Q HA -0.083 4.163 4.340 -0.158 0.000 0.202 41 Q C 1.989 177.941 176.000 -0.080 0.000 0.977 41 Q CA 1.360 57.139 55.803 -0.041 0.000 0.850 41 Q CB -0.485 28.236 28.738 -0.027 0.000 0.901 41 Q HN 0.645 8.915 8.270 0.000 0.000 0.429 42 L N 0.723 121.851 121.223 -0.159 0.000 1.994 42 L HA -0.124 4.121 4.340 -0.158 0.000 0.208 42 L C -0.080 176.741 176.870 -0.081 0.000 1.071 42 L CA 1.545 56.274 54.840 -0.184 0.000 0.745 42 L CB -0.530 41.355 42.059 -0.289 0.000 0.892 42 L HN 0.452 8.682 8.230 0.000 0.000 0.431 43 N N -0.915 117.753 118.700 -0.052 0.000 2.537 43 N HA -0.151 4.494 4.740 -0.158 0.000 0.286 43 N C 0.707 176.201 175.510 -0.028 0.000 1.245 43 N CA 0.480 53.511 53.050 -0.031 0.000 0.704 43 N CB -0.967 37.506 38.487 -0.023 0.000 0.910 43 N HN 0.885 9.265 8.380 0.000 0.000 0.542 44 G N -0.117 108.665 108.800 -0.029 0.000 2.383 44 G HA2 -0.404 3.462 3.960 -0.158 0.000 0.229 44 G HA3 -0.404 3.462 3.960 -0.158 0.000 0.229 44 G C 0.184 175.074 174.900 -0.017 0.000 1.089 44 G CA 0.626 45.712 45.100 -0.023 0.000 0.640 44 G HN 0.728 9.018 8.290 0.000 0.000 0.510 45 Q N 2.201 121.990 119.800 -0.018 0.000 2.584 45 Q HA 0.458 4.703 4.340 -0.158 0.000 0.235 45 Q C 0.474 176.477 176.000 0.005 0.000 1.079 45 Q CA 0.604 56.404 55.803 -0.007 0.000 0.977 45 Q CB 0.516 29.248 28.738 -0.010 0.000 1.293 45 Q HN 0.682 8.952 8.270 0.000 0.000 0.553 46 D N -0.515 119.899 120.400 0.023 0.000 2.449 46 D HA 0.575 5.120 4.640 -0.158 0.000 0.250 46 D C -1.002 175.343 176.300 0.076 0.000 1.050 46 D CA -0.587 53.439 54.000 0.043 0.000 1.024 46 D CB 0.987 41.808 40.800 0.035 0.000 1.218 46 D HN 0.270 8.640 8.370 0.000 0.000 0.566 47 V N -0.073 119.901 119.914 0.100 0.000 3.007 47 V HA 0.451 4.476 4.120 -0.158 0.000 0.311 47 V C -0.254 175.902 176.094 0.103 0.000 1.120 47 V CA -0.885 61.494 62.300 0.132 0.000 0.980 47 V CB 1.692 33.644 31.823 0.214 0.000 1.033 47 V HN 0.888 9.078 8.190 0.000 0.000 0.429 48 N N -0.110 118.646 118.700 0.093 0.000 2.301 48 N HA 0.230 4.875 4.740 -0.158 0.000 0.247 48 N C -0.401 175.154 175.510 0.075 0.000 1.347 48 N CA -0.110 52.985 53.050 0.075 0.000 0.844 48 N CB 0.657 39.176 38.487 0.054 0.000 1.332 48 N HN 0.708 9.088 8.380 0.000 0.000 0.494 49 D N -0.535 119.917 120.400 0.088 0.000 3.285 49 D HA -0.034 4.512 4.640 -0.158 0.000 0.314 49 D C 0.347 176.691 176.300 0.074 0.000 1.601 49 D CA -0.388 53.660 54.000 0.080 0.000 0.772 49 D CB -0.652 40.182 40.800 0.057 0.000 1.312 49 D HN 0.116 8.486 8.370 0.000 0.000 0.550 50 L N 0.137 121.418 121.223 0.096 0.000 2.217 50 L HA 0.083 4.329 4.340 -0.158 0.000 0.211 50 L C 1.940 178.838 176.870 0.046 0.000 1.107 50 L CA 1.267 56.139 54.840 0.052 0.000 0.783 50 L CB -0.628 41.497 42.059 0.111 0.000 0.919 50 L HN 0.226 8.456 8.230 0.000 0.000 0.442 51 Y N 0.228 120.530 120.300 0.003 0.000 2.163 51 Y HA -0.251 4.204 4.550 -0.159 0.000 0.288 51 Y C 2.573 178.468 175.900 -0.008 0.000 1.136 51 Y CA 2.023 60.123 58.100 -0.000 0.000 1.147 51 Y CB -0.018 38.449 38.460 0.011 0.000 0.987 51 Y HN 0.318 8.598 8.280 0.000 0.000 0.509 52 E N 0.216 120.460 120.200 0.074 0.000 2.153 52 E HA -0.174 4.081 4.350 -0.158 0.000 0.194 52 E C 1.949 178.512 176.600 -0.063 0.000 0.988 52 E CA 1.146 57.550 56.400 0.007 0.000 0.811 52 E CB -0.582 29.156 29.700 0.063 0.000 0.746 52 E HN 0.505 8.865 8.360 0.000 0.000 0.466 53 L N -0.762 120.414 121.223 -0.078 0.000 2.027 53 L HA -0.102 4.144 4.340 -0.158 0.000 0.206 53 L C 2.343 179.119 176.870 -0.157 0.000 1.074 53 L CA 1.132 55.904 54.840 -0.113 0.000 0.745 53 L CB -0.440 41.522 42.059 -0.162 0.000 0.898 53 L HN 0.071 8.301 8.230 0.000 0.000 0.433 54 V N -0.863 118.929 119.914 -0.203 0.000 2.270 54 V HA -0.273 3.752 4.120 -0.158 0.000 0.245 54 V C 2.392 178.350 176.094 -0.227 0.000 1.043 54 V CA 1.595 63.763 62.300 -0.219 0.000 1.014 54 V CB -0.549 31.139 31.823 -0.225 0.000 0.645 54 V HN 0.405 8.595 8.190 0.000 0.000 0.447 55 L N 0.742 121.772 121.223 -0.321 0.000 2.051 55 L HA -0.241 4.004 4.340 -0.158 0.000 0.214 55 L C 2.417 179.217 176.870 -0.116 0.000 1.076 55 L CA 2.527 57.203 54.840 -0.274 0.000 0.758 55 L CB -0.784 41.068 42.059 -0.346 0.000 0.890 55 L HN 0.271 8.501 8.230 0.000 0.000 0.433 56 A N -1.029 121.755 122.820 -0.061 0.000 1.873 56 A HA -0.246 3.979 4.320 -0.158 0.000 0.215 56 A C 2.256 179.791 177.584 -0.082 0.000 1.186 56 A CA 1.631 53.687 52.037 0.032 0.000 0.616 56 A CB -0.741 18.305 19.000 0.077 0.000 0.823 56 A HN 0.508 8.658 8.150 0.000 0.000 0.442 57 E N -0.706 119.432 120.200 -0.104 0.000 2.265 57 E HA -0.077 4.179 4.350 -0.158 0.000 0.196 57 E C 1.577 178.094 176.600 -0.139 0.000 0.996 57 E CA 1.201 57.529 56.400 -0.119 0.000 0.832 57 E CB -0.049 29.579 29.700 -0.120 0.000 0.756 57 E HN 0.288 8.648 8.360 0.000 0.000 0.491 58 V N -0.255 119.573 119.914 -0.144 0.000 2.788 58 V HA -0.021 4.004 4.120 -0.158 0.000 0.241 58 V C 1.850 177.851 176.094 -0.156 0.000 1.083 58 V CA 0.985 63.203 62.300 -0.137 0.000 1.103 58 V CB -0.097 31.653 31.823 -0.122 0.000 0.800 58 V HN 0.192 8.382 8.190 0.000 0.000 0.476 59 E N 0.024 120.122 120.200 -0.170 0.000 2.118 59 E HA -0.321 3.935 4.350 -0.158 0.000 0.195 59 E C 2.156 178.545 176.600 -0.351 0.000 0.992 59 E CA 1.670 57.953 56.400 -0.196 0.000 0.804 59 E CB -0.020 29.620 29.700 -0.101 0.000 0.741 59 E HN 0.596 8.956 8.360 0.000 0.000 0.458 60 Q N 0.158 119.643 119.800 -0.526 0.000 2.050 60 Q HA -0.121 4.124 4.340 -0.158 0.000 0.202 60 Q C -0.832 174.991 176.000 -0.295 0.000 0.980 60 Q CA 1.770 57.211 55.803 -0.602 0.000 0.840 60 Q CB -0.377 28.015 28.738 -0.577 0.000 0.898 60 Q HN 0.193 8.463 8.270 0.000 0.000 0.424 61 P HA -0.108 4.312 4.420 0.000 0.000 0.222 61 P C 1.198 178.433 177.300 -0.108 0.000 1.153 61 P CA 0.652 63.674 63.100 -0.129 0.000 0.798 61 P CB -0.073 31.562 31.700 -0.108 0.000 0.796 62 L N -0.748 120.404 121.223 -0.119 0.000 2.046 62 L HA -0.095 4.151 4.340 -0.158 0.000 0.208 62 L C 2.181 179.003 176.870 -0.080 0.000 1.077 62 L CA 1.761 56.546 54.840 -0.093 0.000 0.747 62 L CB -1.421 40.584 42.059 -0.089 0.000 0.896 62 L HN -0.157 8.073 8.230 0.000 0.000 0.432 63 L N -0.632 120.531 121.223 -0.099 0.000 2.005 63 L HA -0.172 4.073 4.340 -0.158 0.000 0.207 63 L C 2.446 179.289 176.870 -0.045 0.000 1.072 63 L CA 1.530 56.332 54.840 -0.064 0.000 0.744 63 L CB -0.884 41.132 42.059 -0.073 0.000 0.895 63 L HN 0.356 8.586 8.230 0.000 0.000 0.433 64 D N 0.240 120.600 120.400 -0.066 0.000 2.106 64 D HA -0.279 4.267 4.640 -0.158 0.000 0.191 64 D C 2.184 178.473 176.300 -0.019 0.000 0.997 64 D CA 1.851 55.826 54.000 -0.041 0.000 0.834 64 D CB 0.058 40.823 40.800 -0.058 0.000 0.956 64 D HN 0.084 8.454 8.370 0.000 0.000 0.448 65 M N -0.148 119.434 119.600 -0.029 0.000 2.159 65 M HA -0.104 4.281 4.480 -0.158 0.000 0.263 65 M C 2.173 178.483 176.300 0.016 0.000 1.063 65 M CA 0.782 56.074 55.300 -0.012 0.000 1.110 65 M CB -0.217 32.360 32.600 -0.038 0.000 1.374 65 M HN -0.075 8.215 8.290 0.000 0.000 0.411 66 V N -0.279 119.637 119.914 0.002 0.000 2.515 66 V HA -0.259 3.766 4.120 -0.158 0.000 0.250 66 V C 2.334 178.483 176.094 0.091 0.000 1.058 66 V CA 1.240 63.561 62.300 0.035 0.000 1.064 66 V CB -0.551 31.273 31.823 0.003 0.000 0.675 66 V HN 0.456 8.646 8.190 0.000 0.000 0.461 67 M N -1.035 118.598 119.600 0.055 0.000 2.236 67 M HA -0.108 4.277 4.480 -0.158 0.000 0.266 67 M C 2.187 178.520 176.300 0.055 0.000 1.070 67 M CA 1.406 56.736 55.300 0.051 0.000 1.137 67 M CB -1.050 31.567 32.600 0.028 0.000 1.378 67 M HN 0.404 8.694 8.290 0.000 0.000 0.426 68 Q N -0.845 118.990 119.800 0.059 0.000 2.061 68 Q HA -0.231 4.015 4.340 -0.158 0.000 0.204 68 Q C 2.014 178.063 176.000 0.081 0.000 0.984 68 Q CA 1.731 57.568 55.803 0.056 0.000 0.846 68 Q CB -0.421 28.349 28.738 0.053 0.000 0.902 68 Q HN 0.473 8.743 8.270 0.000 0.000 0.421 69 Y N 1.180 121.472 120.300 -0.013 0.000 2.256 69 Y HA -0.189 4.264 4.550 -0.161 0.000 0.288 69 Y C 2.076 177.970 175.900 -0.010 0.000 1.155 69 Y CA 1.738 59.830 58.100 -0.012 0.000 1.203 69 Y CB 0.073 38.525 38.460 -0.014 0.000 0.980 69 Y HN 0.141 8.421 8.280 0.000 0.000 0.530 70 T N -2.682 111.912 114.554 0.068 0.000 3.223 70 T HA 0.221 4.476 4.350 -0.158 0.000 0.259 70 T C 0.468 175.150 174.700 -0.030 0.000 1.015 70 T CA -0.316 61.780 62.100 -0.006 0.000 0.908 70 T CB -0.440 68.467 68.868 0.064 0.000 1.054 70 T HN 0.312 8.552 8.240 0.000 0.000 0.567 71 R N 0.815 121.291 120.500 -0.040 0.000 3.358 71 R HA -0.213 4.033 4.340 -0.158 0.000 0.248 71 R C 1.341 177.634 176.300 -0.011 0.000 0.981 71 R CA 0.604 56.686 56.100 -0.031 0.000 0.662 71 R CB -2.162 28.107 30.300 -0.052 0.000 1.037 71 R HN 0.923 9.193 8.270 0.000 0.000 0.460 72 G N -0.812 107.991 108.800 0.004 0.000 2.175 72 G HA2 -0.339 3.527 3.960 -0.158 0.000 0.244 72 G HA3 -0.339 3.527 3.960 -0.158 0.000 0.244 72 G C -0.113 174.794 174.900 0.011 0.000 0.982 72 G CA 0.020 45.125 45.100 0.009 0.000 0.641 72 G HN 0.466 8.756 8.290 0.000 0.000 0.527 73 N N 0.992 119.698 118.700 0.010 0.000 2.420 73 N HA 0.256 4.902 4.740 -0.158 0.000 0.262 73 N C 1.457 176.978 175.510 0.019 0.000 1.144 73 N CA 0.218 53.274 53.050 0.010 0.000 0.952 73 N CB 0.584 39.074 38.487 0.005 0.000 1.081 73 N HN 0.585 8.965 8.380 0.000 0.000 0.480 74 Q N 1.644 121.454 119.800 0.016 0.000 2.311 74 Q HA -0.017 4.228 4.340 -0.158 0.000 0.203 74 Q C 1.084 177.096 176.000 0.019 0.000 0.954 74 Q CA 1.010 56.825 55.803 0.019 0.000 0.885 74 Q CB 0.326 29.074 28.738 0.017 0.000 0.963 74 Q HN 0.612 8.882 8.270 0.000 0.000 0.471 75 T N 0.639 115.203 114.554 0.016 0.000 2.812 75 T HA -0.033 4.223 4.350 -0.158 0.000 0.264 75 T C 1.700 176.412 174.700 0.019 0.000 1.042 75 T CA 0.767 62.875 62.100 0.015 0.000 1.140 75 T CB 0.021 68.895 68.868 0.011 0.000 0.870 75 T HN 0.223 8.463 8.240 0.000 0.000 0.445 76 R N 1.060 121.574 120.500 0.022 0.000 2.090 76 R HA 0.171 4.416 4.340 -0.158 0.000 0.228 76 R C 2.799 179.124 176.300 0.041 0.000 1.110 76 R CA 1.030 57.148 56.100 0.031 0.000 0.973 76 R CB -0.427 29.894 30.300 0.034 0.000 0.869 76 R HN 0.323 8.593 8.270 0.000 0.000 0.440 77 A N 1.692 124.537 122.820 0.042 0.000 1.877 77 A HA -0.118 4.108 4.320 -0.158 0.000 0.216 77 A C 2.387 179.988 177.584 0.029 0.000 1.186 77 A CA 1.792 53.856 52.037 0.044 0.000 0.620 77 A CB -0.563 18.462 19.000 0.041 0.000 0.822 77 A HN 0.372 8.522 8.150 0.000 0.000 0.443 78 A N -0.789 122.046 122.820 0.024 0.000 2.014 78 A HA 0.112 4.338 4.320 -0.158 0.000 0.218 78 A C 2.135 179.728 177.584 0.016 0.000 1.163 78 A CA 1.217 53.265 52.037 0.019 0.000 0.652 78 A CB -0.434 18.577 19.000 0.018 0.000 0.808 78 A HN 0.465 8.615 8.150 0.000 0.000 0.449 79 L N -0.720 120.514 121.223 0.018 0.000 2.072 79 L HA -0.137 4.108 4.340 -0.158 0.000 0.205 79 L C 2.875 179.753 176.870 0.014 0.000 1.079 79 L CA 1.670 56.520 54.840 0.015 0.000 0.752 79 L CB -0.403 41.666 42.059 0.017 0.000 0.906 79 L HN 0.712 8.942 8.230 0.000 0.000 0.436 80 M N -1.742 117.869 119.600 0.019 0.000 2.349 80 M HA -0.122 4.263 4.480 -0.158 0.000 0.266 80 M C 1.995 178.292 176.300 -0.004 0.000 1.076 80 M CA 1.620 56.928 55.300 0.012 0.000 1.126 80 M CB -0.181 32.436 32.600 0.029 0.000 1.392 80 M HN 0.114 8.404 8.290 0.000 0.000 0.440 81 M N 0.953 120.553 119.600 -0.001 0.000 2.492 81 M HA 0.173 4.558 4.480 -0.158 0.000 0.262 81 M C 1.020 177.319 176.300 -0.002 0.000 1.090 81 M CA 1.055 56.351 55.300 -0.007 0.000 1.110 81 M CB -0.090 32.509 32.600 -0.002 0.000 1.407 81 M HN 0.692 8.982 8.290 0.000 0.000 0.470 82 G N 3.054 111.856 108.800 0.002 0.000 2.272 82 G HA2 -0.227 3.638 3.960 -0.158 0.000 0.280 82 G HA3 -0.227 3.638 3.960 -0.158 0.000 0.280 82 G C -0.104 174.800 174.900 0.007 0.000 1.067 82 G CA 0.467 45.569 45.100 0.004 0.000 0.902 82 G HN 0.641 8.931 8.290 0.000 0.000 0.500 83 I N -3.555 117.021 120.570 0.010 0.000 2.934 83 I HA 0.573 4.648 4.170 -0.158 0.000 0.306 83 I C 0.161 176.286 176.117 0.013 0.000 1.110 83 I CA -1.540 59.767 61.300 0.013 0.000 1.019 83 I CB 1.854 39.864 38.000 0.017 0.000 1.227 83 I HN 0.051 8.261 8.210 0.000 0.000 0.434 84 N N 3.050 121.757 118.700 0.013 0.000 2.356 84 N HA -0.072 4.573 4.740 -0.158 0.000 0.252 84 N C 0.922 176.440 175.510 0.014 0.000 1.241 84 N CA 0.294 53.351 53.050 0.012 0.000 0.861 84 N CB 0.868 39.361 38.487 0.011 0.000 1.075 84 N HN 0.733 9.113 8.380 0.000 0.000 0.461 85 R N 2.828 123.335 120.500 0.012 0.000 2.200 85 R HA -0.109 4.137 4.340 -0.158 0.000 0.234 85 R C 1.640 177.948 176.300 0.014 0.000 1.127 85 R CA 1.784 57.892 56.100 0.014 0.000 0.989 85 R CB -0.245 30.062 30.300 0.012 0.000 0.869 85 R HN 0.720 8.990 8.270 0.000 0.000 0.459 86 G N -0.968 107.839 108.800 0.012 0.000 2.539 86 G HA2 -0.170 3.695 3.960 -0.158 0.000 0.215 86 G HA3 -0.170 3.695 3.960 -0.158 0.000 0.215 86 G C 1.368 176.276 174.900 0.013 0.000 1.141 86 G CA 0.682 45.788 45.100 0.011 0.000 0.806 86 G HN 0.490 8.780 8.290 0.000 0.000 0.533 87 T N -0.358 114.205 114.554 0.015 0.000 2.904 87 T HA -0.039 4.216 4.350 -0.158 0.000 0.267 87 T C 2.327 177.042 174.700 0.026 0.000 1.059 87 T CA 1.198 63.309 62.100 0.019 0.000 1.137 87 T CB -0.187 68.693 68.868 0.020 0.000 0.879 87 T HN 0.053 8.293 8.240 0.000 0.000 0.467 88 L N 1.472 122.711 121.223 0.027 0.000 2.017 88 L HA 0.113 4.358 4.340 -0.158 0.000 0.208 88 L C 2.870 179.762 176.870 0.035 0.000 1.073 88 L CA 1.983 56.843 54.840 0.033 0.000 0.745 88 L CB -0.678 41.398 42.059 0.028 0.000 0.894 88 L HN 0.304 8.534 8.230 0.000 0.000 0.432 89 R N -0.265 120.250 120.500 0.025 0.000 2.090 89 R HA -0.209 4.036 4.340 -0.158 0.000 0.228 89 R C 2.411 178.722 176.300 0.019 0.000 1.110 89 R CA 1.693 57.807 56.100 0.022 0.000 0.973 89 R CB -0.317 29.992 30.300 0.015 0.000 0.869 89 R HN 0.415 8.685 8.270 0.000 0.000 0.440 90 K N 0.978 121.386 120.400 0.014 0.000 2.009 90 K HA -0.221 4.004 4.320 -0.158 0.000 0.210 90 K C 2.114 178.714 176.600 -0.000 0.000 1.049 90 K CA 2.015 58.304 56.287 0.003 0.000 0.929 90 K CB -0.080 32.421 32.500 0.002 0.000 0.714 90 K HN 0.063 8.313 8.250 0.000 0.000 0.440 91 K N 0.420 120.836 120.400 0.027 0.000 2.097 91 K HA -0.084 4.141 4.320 -0.158 0.000 0.206 91 K C 2.083 178.753 176.600 0.116 0.000 1.049 91 K CA 1.223 57.547 56.287 0.063 0.000 0.933 91 K CB -0.013 32.548 32.500 0.102 0.000 0.717 91 K HN 0.169 8.419 8.250 0.000 0.000 0.442 92 L N 0.523 121.805 121.223 0.098 0.000 2.072 92 L HA -0.135 4.110 4.340 -0.158 0.000 0.205 92 L C 2.531 179.452 176.870 0.085 0.000 1.079 92 L CA 1.141 56.053 54.840 0.122 0.000 0.752 92 L CB -0.310 41.792 42.059 0.073 0.000 0.906 92 L HN 0.163 8.393 8.230 0.000 0.000 0.436 93 K N 0.707 121.122 120.400 0.026 0.000 2.097 93 K HA -0.257 3.968 4.320 -0.158 0.000 0.206 93 K C 2.184 178.753 176.600 -0.051 0.000 1.049 93 K CA 1.419 57.703 56.287 -0.005 0.000 0.933 93 K CB 0.023 32.514 32.500 -0.015 0.000 0.717 93 K HN 0.119 8.369 8.250 0.000 0.000 0.442 94 K N -0.313 120.011 120.400 -0.128 0.000 2.103 94 K HA -0.183 4.042 4.320 -0.158 0.000 0.207 94 K C 0.976 177.339 176.600 -0.396 0.000 1.048 94 K CA 1.595 57.688 56.287 -0.323 0.000 0.930 94 K CB -0.041 32.129 32.500 -0.549 0.000 0.716 94 K HN 0.208 8.458 8.250 0.000 0.000 0.444 95 Y N -0.622 119.673 120.300 -0.008 0.000 2.485 95 Y HA 0.257 4.804 4.550 -0.004 0.000 0.260 95 Y C 1.037 176.932 175.900 -0.008 0.000 1.173 95 Y CA 0.165 58.258 58.100 -0.011 0.000 1.252 95 Y CB 0.932 39.384 38.460 -0.014 0.000 1.123 95 Y HN 0.261 8.541 8.280 0.000 0.000 0.524 96 G N 0.954 109.807 108.800 0.088 0.000 2.198 96 G HA2 -0.316 3.549 3.960 -0.158 0.000 0.257 96 G HA3 -0.316 3.549 3.960 -0.158 0.000 0.257 96 G C 0.146 175.083 174.900 0.062 0.000 1.042 96 G CA 0.046 45.181 45.100 0.058 0.000 0.791 96 G HN 0.324 8.614 8.290 0.000 0.000 0.502 97 M N 1.064 120.710 119.600 0.077 0.000 3.347 97 M HA 0.328 4.713 4.480 -0.158 0.000 0.260 97 M C 0.342 176.666 176.300 0.040 0.000 1.362 97 M CA -0.117 55.217 55.300 0.057 0.000 1.497 97 M CB -0.215 32.425 32.600 0.066 0.000 1.080 97 M HN 0.544 8.834 8.290 0.000 0.000 0.592 98 N N 0.000 118.717 118.700 0.029 0.000 1.763 98 N HA 0.000 4.645 4.740 -0.158 0.000 0.220 98 N CA 0.000 53.062 53.050 0.020 0.000 0.885 98 N CB 0.000 38.498 38.487 0.019 0.000 1.341 98 N HN 0.000 8.380 8.380 0.000 0.000 0.667