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 1n1i_1_B DATA FIRST_RESID 8 DATA SEQUENCE SSAHKcIDTN VPENAAcYRY LDGTEEWRcL LGFKEVGGKc VPASITcEEN DATA SEQUENCE NGGcAPEAEc TMDDKKEVEc KcTKEGSEPL FEGVFcSSSS GPH 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 8 S HA 0.000 4.470 4.470 0.000 0.000 0.327 8 S C 0.000 174.569 174.600 -0.051 0.000 1.055 8 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 8 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 9 S N 1.415 117.084 115.700 -0.051 0.000 2.576 9 S HA 0.519 4.989 4.470 0.000 0.000 0.272 9 S C 1.526 176.051 174.600 -0.125 0.000 1.352 9 S CA 0.419 58.578 58.200 -0.070 0.000 1.021 9 S CB 0.848 64.024 63.200 -0.041 0.000 0.887 9 S HN 0.617 8.927 8.310 0.000 0.000 0.542 10 A N 2.764 125.459 122.820 -0.208 0.000 2.067 10 A HA 0.045 4.365 4.320 0.000 0.000 0.217 10 A C 1.468 178.774 177.584 -0.465 0.000 1.156 10 A CA 0.751 52.587 52.037 -0.334 0.000 0.683 10 A CB -0.470 18.274 19.000 -0.426 0.000 0.808 10 A HN 0.919 9.069 8.150 0.000 0.000 0.455 11 H N -0.558 118.373 119.070 -0.232 0.000 2.529 11 H HA 0.160 4.716 4.556 0.000 0.000 0.277 11 H C 0.273 175.378 175.328 -0.372 0.000 1.004 11 H CA 0.214 55.985 56.048 -0.463 0.000 1.167 11 H CB 0.095 29.540 29.762 -0.529 0.000 1.445 11 H HN 0.431 8.711 8.280 0.000 0.000 0.554 12 K N 1.375 121.700 120.400 -0.124 0.000 2.258 12 K HA 0.164 4.484 4.320 0.000 0.000 0.284 12 K C -0.388 176.168 176.600 -0.075 0.000 1.051 12 K CA -0.332 55.916 56.287 -0.065 0.000 0.923 12 K CB 0.657 33.139 32.500 -0.032 0.000 1.046 12 K HN 0.008 8.258 8.250 0.000 0.000 0.474 13 c N 4.696 123.266 118.600 -0.050 0.000 2.689 13 c HA 0.171 4.741 4.570 0.000 0.000 0.409 13 c C 1.766 175.845 174.090 -0.017 0.000 1.293 13 c CA -0.383 55.928 56.329 -0.030 0.000 2.136 13 c CB -0.839 41.672 42.510 0.003 0.000 2.719 13 c HN 0.977 9.207 8.230 0.000 0.000 0.644 14 I N -2.264 118.300 120.570 -0.011 0.000 4.827 14 I HA 0.311 4.481 4.170 0.000 0.000 0.362 14 I C 0.191 176.307 176.117 -0.001 0.000 1.237 14 I CA 0.405 61.699 61.300 -0.009 0.000 1.366 14 I CB -0.004 37.986 38.000 -0.017 0.000 1.742 14 I HN 0.436 8.646 8.210 0.000 0.000 0.588 15 D N 1.621 122.028 120.400 0.011 0.000 2.650 15 D HA 0.323 4.963 4.640 0.000 0.000 0.265 15 D C -0.462 175.858 176.300 0.034 0.000 1.339 15 D CA 0.390 54.401 54.000 0.018 0.000 0.816 15 D CB 0.875 41.688 40.800 0.020 0.000 1.091 15 D HN 0.149 8.519 8.370 0.000 0.000 0.483 16 T N -0.032 114.543 114.554 0.034 0.000 2.876 16 T HA 0.341 4.691 4.350 0.000 0.000 0.289 16 T C -0.240 174.461 174.700 0.002 0.000 1.014 16 T CA -0.804 61.328 62.100 0.053 0.000 0.986 16 T CB 1.361 70.295 68.868 0.111 0.000 1.021 16 T HN -0.138 8.102 8.240 0.000 0.000 0.458 17 N N 2.613 121.302 118.700 -0.018 0.000 2.663 17 N HA 0.210 4.950 4.740 0.000 0.000 0.250 17 N C -0.309 175.072 175.510 -0.214 0.000 1.129 17 N CA -0.097 52.900 53.050 -0.088 0.000 0.995 17 N CB 0.514 38.957 38.487 -0.073 0.000 1.324 17 N HN 0.343 8.723 8.380 0.000 0.000 0.512 18 V N 3.967 123.754 119.914 -0.213 0.000 2.479 18 V HA 0.107 4.227 4.120 0.000 0.000 0.281 18 V C -1.565 174.278 176.094 -0.418 0.000 1.031 18 V CA -1.081 61.013 62.300 -0.345 0.000 1.038 18 V CB 0.046 31.755 31.823 -0.190 0.000 0.981 18 V HN 0.394 8.584 8.190 0.000 0.000 0.478 19 P HA 0.143 4.563 4.420 0.000 0.000 0.272 19 P C -0.003 177.079 177.300 -0.364 0.000 1.230 19 P CA -0.444 62.332 63.100 -0.540 0.000 0.788 19 P CB 0.529 31.743 31.700 -0.810 0.000 0.949 20 E N 1.880 121.923 120.200 -0.262 0.000 2.415 20 E HA -0.054 4.296 4.350 0.000 0.000 0.262 20 E C -0.115 176.314 176.600 -0.286 0.000 1.038 20 E CA -0.142 56.128 56.400 -0.217 0.000 0.921 20 E CB -0.141 29.471 29.700 -0.147 0.000 0.950 20 E HN 0.364 8.724 8.360 0.000 0.000 0.438 21 N N 0.429 118.920 118.700 -0.349 0.000 2.758 21 N HA -0.209 4.531 4.740 0.000 0.000 0.248 21 N C -1.305 173.936 175.510 -0.449 0.000 1.076 21 N CA 1.082 53.766 53.050 -0.610 0.000 0.696 21 N CB -1.614 36.207 38.487 -1.111 0.000 0.979 21 N HN 0.493 8.873 8.380 0.000 0.000 0.550 22 A N -1.011 121.639 122.820 -0.283 0.000 2.527 22 A HA 0.955 5.275 4.320 0.000 0.000 0.293 22 A C -0.738 176.736 177.584 -0.183 0.000 1.117 22 A CA 0.038 51.980 52.037 -0.159 0.000 0.723 22 A CB 1.878 20.785 19.000 -0.156 0.000 1.313 22 A HN 0.550 8.700 8.150 0.000 0.000 0.411 23 A N -0.640 122.079 122.820 -0.169 0.000 2.380 23 A HA 0.723 5.043 4.320 0.000 0.000 0.315 23 A C -0.708 176.782 177.584 -0.155 0.000 1.101 23 A CA -0.418 51.299 52.037 -0.533 0.000 0.771 23 A CB 1.103 19.415 19.000 -1.147 0.000 1.287 23 A HN 1.920 10.070 8.150 0.000 0.000 0.436 24 c N 1.201 119.657 118.600 -0.240 0.000 2.547 24 c HA 0.791 5.361 4.570 0.000 0.000 0.313 24 c C -1.543 172.491 174.090 -0.094 0.000 1.191 24 c CA -0.592 55.742 56.329 0.008 0.000 1.474 24 c CB 0.681 43.226 42.510 0.058 0.000 2.081 24 c HN 0.865 9.095 8.230 0.000 0.000 0.476 25 Y N 4.616 124.688 120.300 -0.380 0.000 2.376 25 Y HA 0.633 5.183 4.550 0.000 0.000 0.340 25 Y C -0.120 175.571 175.900 -0.349 0.000 0.965 25 Y CA -0.540 57.220 58.100 -0.568 0.000 1.078 25 Y CB 0.788 38.421 38.460 -1.378 0.000 1.193 25 Y HN 0.782 9.062 8.280 0.000 0.000 0.452 26 R N 5.790 125.832 120.500 -0.762 0.000 2.295 26 R HA 0.349 4.689 4.340 0.000 0.000 0.324 26 R C -1.616 174.332 176.300 -0.585 0.000 0.968 26 R CA -0.415 55.422 56.100 -0.439 0.000 0.837 26 R CB 0.532 30.684 30.300 -0.247 0.000 1.133 26 R HN 0.758 9.028 8.270 0.000 0.000 0.450 27 Y N 3.097 123.320 120.300 -0.129 0.000 2.301 27 Y HA 0.042 4.592 4.550 0.000 0.000 0.328 27 Y C 1.274 177.178 175.900 0.006 0.000 1.242 27 Y CA -0.667 57.468 58.100 0.059 0.000 1.323 27 Y CB 0.781 39.338 38.460 0.161 0.000 1.266 27 Y HN 0.525 8.805 8.280 0.000 0.000 0.527 28 L N 1.513 122.859 121.223 0.206 0.000 2.187 28 L HA -0.198 4.142 4.340 0.000 0.000 0.213 28 L C 1.881 178.788 176.870 0.063 0.000 1.100 28 L CA 1.554 56.430 54.840 0.061 0.000 0.765 28 L CB -0.923 41.177 42.059 0.069 0.000 0.904 28 L HN 0.765 8.995 8.230 0.000 0.000 0.437 29 D N -1.487 118.978 120.400 0.108 0.000 2.363 29 D HA 0.035 4.675 4.640 0.000 0.000 0.226 29 D C 1.592 177.923 176.300 0.052 0.000 1.020 29 D CA 0.884 54.921 54.000 0.062 0.000 0.892 29 D CB -0.075 40.754 40.800 0.047 0.000 0.900 29 D HN 0.297 8.667 8.370 0.000 0.000 0.531 30 G N -0.773 108.068 108.800 0.067 0.000 2.176 30 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 30 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 30 G C 0.380 175.329 174.900 0.082 0.000 0.986 30 G CA 0.195 45.324 45.100 0.049 0.000 0.643 30 G HN 0.462 8.752 8.290 0.000 0.000 0.522 31 T N 1.670 116.308 114.554 0.139 0.000 2.919 31 T HA 0.506 4.856 4.350 0.000 0.000 0.302 31 T C -0.028 174.838 174.700 0.277 0.000 1.031 31 T CA 0.318 62.523 62.100 0.174 0.000 1.127 31 T CB 1.292 70.223 68.868 0.106 0.000 0.952 31 T HN 0.379 8.619 8.240 0.000 0.000 0.540 32 E N 1.851 122.181 120.200 0.216 0.000 2.224 32 E HA 0.392 4.742 4.350 0.000 0.000 0.265 32 E C -0.641 176.109 176.600 0.249 0.000 0.878 32 E CA -0.610 55.911 56.400 0.201 0.000 0.759 32 E CB 2.345 32.119 29.700 0.123 0.000 1.164 32 E HN 0.597 8.957 8.360 0.000 0.000 0.414 33 E N 4.548 124.930 120.200 0.304 0.000 2.272 33 E HA 0.322 4.672 4.350 0.000 0.000 0.269 33 E C -1.300 175.533 176.600 0.389 0.000 0.877 33 E CA -0.803 55.780 56.400 0.305 0.000 0.755 33 E CB 1.532 31.498 29.700 0.443 0.000 1.192 33 E HN 0.530 8.890 8.360 0.000 0.000 0.422 34 W N 3.291 124.722 121.300 0.219 0.000 2.706 34 W HA 0.739 5.399 4.660 0.000 0.000 0.346 34 W C -1.049 175.548 176.519 0.129 0.000 1.071 34 W CA -1.031 56.417 57.345 0.172 0.000 1.206 34 W CB 0.889 30.379 29.460 0.051 0.000 1.413 34 W HN 0.434 8.614 8.180 0.000 0.000 0.542 35 R N 1.343 122.077 120.500 0.389 0.000 2.626 35 R HA 0.400 4.740 4.340 0.000 0.000 0.274 35 R C -0.930 175.490 176.300 0.200 0.000 1.031 35 R CA -0.658 55.503 56.100 0.101 0.000 0.898 35 R CB 2.152 32.285 30.300 -0.279 0.000 1.222 35 R HN 0.464 8.734 8.270 0.000 0.000 0.455 36 c N 2.735 121.456 118.600 0.201 0.000 2.679 36 c HA 0.158 4.728 4.570 0.000 0.000 0.417 36 c C 1.068 175.201 174.090 0.072 0.000 1.302 36 c CA -0.394 56.022 56.329 0.145 0.000 1.973 36 c CB -0.604 42.024 42.510 0.197 0.000 2.715 36 c HN 0.562 8.792 8.230 0.000 0.000 0.628 37 L N 2.490 123.725 121.223 0.020 0.000 2.472 37 L HA 0.263 4.603 4.340 0.000 0.000 0.260 37 L C 0.345 177.364 176.870 0.249 0.000 1.209 37 L CA -0.433 54.456 54.840 0.081 0.000 0.817 37 L CB 0.057 42.108 42.059 -0.012 0.000 1.106 37 L HN 0.501 8.731 8.230 0.000 0.000 0.479 38 L N 1.722 123.072 121.223 0.213 0.000 2.540 38 L HA 0.049 4.389 4.340 0.000 0.000 0.276 38 L C 1.173 178.206 176.870 0.271 0.000 1.212 38 L CA 0.931 55.885 54.840 0.190 0.000 0.893 38 L CB -0.079 42.057 42.059 0.129 0.000 1.138 38 L HN 1.012 9.242 8.230 0.000 0.000 0.491 39 G N 2.301 111.182 108.800 0.134 0.000 2.179 39 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 39 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 39 G C -0.266 174.403 174.900 -0.385 0.000 0.990 39 G CA -0.598 44.438 45.100 -0.107 0.000 0.646 39 G HN 0.396 8.686 8.290 0.000 0.000 0.517 40 F N 0.279 120.242 119.950 0.021 0.000 2.577 40 F HA 0.781 5.308 4.527 0.000 0.000 0.318 40 F C 0.230 176.047 175.800 0.029 0.000 1.065 40 F CA -1.102 56.913 58.000 0.025 0.000 0.929 40 F CB 2.143 41.161 39.000 0.030 0.000 1.237 40 F HN 0.043 8.343 8.300 0.000 0.000 0.468 41 K N 0.999 121.519 120.400 0.200 0.000 2.318 41 K HA 0.316 4.636 4.320 0.000 0.000 0.249 41 K C -0.971 175.720 176.600 0.151 0.000 0.942 41 K CA -0.637 55.729 56.287 0.131 0.000 0.808 41 K CB 1.802 34.343 32.500 0.068 0.000 1.189 41 K HN 0.781 9.031 8.250 0.000 0.000 0.428 42 E N 2.815 123.096 120.200 0.136 0.000 2.217 42 E HA 0.182 4.532 4.350 0.000 0.000 0.279 42 E C -1.377 175.293 176.600 0.118 0.000 1.068 42 E CA -0.428 56.070 56.400 0.164 0.000 0.882 42 E CB 0.863 30.658 29.700 0.158 0.000 1.039 42 E HN 0.238 8.598 8.360 0.000 0.000 0.418 43 V N 3.829 123.814 119.914 0.119 0.000 2.488 43 V HA 0.365 4.485 4.120 0.000 0.000 0.293 43 V C 0.434 176.578 176.094 0.083 0.000 1.027 43 V CA -0.236 62.115 62.300 0.084 0.000 0.862 43 V CB 1.434 33.297 31.823 0.067 0.000 1.008 43 V HN 0.936 9.126 8.190 0.000 0.000 0.428 44 G N 3.497 112.344 108.800 0.078 0.000 2.350 44 G HA2 0.111 4.071 3.960 0.000 0.000 0.298 44 G HA3 0.111 4.071 3.960 0.000 0.000 0.298 44 G C 1.160 176.114 174.900 0.090 0.000 1.037 44 G CA 0.609 45.751 45.100 0.071 0.000 1.074 44 G HN 2.399 10.688 8.290 0.000 0.000 0.511 45 G N -1.418 107.470 108.800 0.146 0.000 2.166 45 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 45 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 45 G C 0.354 175.321 174.900 0.112 0.000 0.986 45 G CA 1.491 46.711 45.100 0.201 0.000 0.683 45 G HN 1.101 9.391 8.290 0.000 0.000 0.527 46 K N -1.371 119.087 120.400 0.097 0.000 2.443 46 K HA 0.615 4.935 4.320 0.000 0.000 0.251 46 K C -0.672 175.976 176.600 0.079 0.000 0.972 46 K CA -0.775 55.521 56.287 0.015 0.000 0.833 46 K CB 2.002 34.505 32.500 0.005 0.000 1.317 46 K HN 0.059 8.309 8.250 0.000 0.000 0.441 47 c N 2.740 121.360 118.600 0.035 0.000 2.239 47 c HA 0.394 4.964 4.570 0.000 0.000 0.323 47 c C 0.124 174.345 174.090 0.217 0.000 1.205 47 c CA -0.845 55.557 56.329 0.122 0.000 1.584 47 c CB -0.487 42.035 42.510 0.021 0.000 2.201 47 c HN 0.525 8.755 8.230 0.000 0.000 0.475 48 V N 2.609 122.672 119.914 0.249 0.000 2.732 48 V HA 0.701 4.821 4.120 0.000 0.000 0.310 48 V C -2.819 173.396 176.094 0.201 0.000 1.053 48 V CA -2.604 59.839 62.300 0.238 0.000 0.957 48 V CB 1.255 33.146 31.823 0.113 0.000 1.018 48 V HN 0.559 8.749 8.190 0.000 0.000 0.452 49 P HA 0.473 4.893 4.420 0.000 0.000 0.266 49 P C -0.540 176.655 177.300 -0.175 0.000 1.195 49 P CA 0.529 63.442 63.100 -0.313 0.000 0.768 49 P CB 0.719 32.278 31.700 -0.236 0.000 0.838 50 A N 1.821 124.507 122.820 -0.224 0.000 2.604 50 A HA 0.559 4.879 4.320 0.000 0.000 0.295 50 A C -0.778 176.738 177.584 -0.112 0.000 1.067 50 A CA -0.506 51.463 52.037 -0.113 0.000 0.683 50 A CB 0.845 19.813 19.000 -0.053 0.000 1.281 50 A HN 0.309 8.459 8.150 0.000 0.000 0.407 51 S N 1.201 116.859 115.700 -0.071 0.000 2.481 51 S HA 0.521 4.991 4.470 0.000 0.000 0.276 51 S C 0.244 174.818 174.600 -0.044 0.000 1.247 51 S CA -0.170 57.996 58.200 -0.058 0.000 1.053 51 S CB -0.224 62.952 63.200 -0.040 0.000 0.925 51 S HN 0.832 9.142 8.310 0.000 0.000 0.491 52 I N 0.862 121.407 120.570 -0.042 0.000 2.648 52 I HA 0.852 5.022 4.170 0.000 0.000 0.304 52 I C -0.150 175.957 176.117 -0.018 0.000 1.009 52 I CA -0.665 60.619 61.300 -0.025 0.000 1.114 52 I CB 2.324 40.312 38.000 -0.020 0.000 1.293 52 I HN 0.564 8.774 8.210 0.000 0.000 0.449 53 T N 0.407 114.953 114.554 -0.012 0.000 2.896 53 T HA 0.339 4.689 4.350 0.000 0.000 0.297 53 T C 0.424 175.119 174.700 -0.008 0.000 1.108 53 T CA -0.651 61.443 62.100 -0.010 0.000 1.004 53 T CB 1.331 70.193 68.868 -0.010 0.000 1.159 53 T HN 0.796 9.036 8.240 0.000 0.000 0.499 54 c N 0.545 119.141 118.600 -0.007 0.000 2.450 54 c HA 0.041 4.611 4.570 0.000 0.000 0.279 54 c C 2.503 176.588 174.090 -0.009 0.000 1.335 54 c CA 0.650 56.975 56.329 -0.007 0.000 1.749 54 c CB -1.318 41.188 42.510 -0.006 0.000 1.963 54 c HN 1.023 9.253 8.230 0.000 0.000 0.501 55 E N 0.918 121.113 120.200 -0.008 0.000 2.333 55 E HA -0.079 4.271 4.350 0.000 0.000 0.198 55 E C 0.483 177.077 176.600 -0.009 0.000 1.007 55 E CA 0.797 57.192 56.400 -0.009 0.000 0.845 55 E CB -0.092 29.604 29.700 -0.008 0.000 0.766 55 E HN 0.696 9.056 8.360 0.000 0.000 0.507 56 E N 0.438 120.632 120.200 -0.010 0.000 2.199 56 E HA 0.209 4.559 4.350 0.000 0.000 0.265 56 E C -0.653 175.939 176.600 -0.012 0.000 0.882 56 E CA -0.452 55.942 56.400 -0.010 0.000 0.759 56 E CB 1.186 30.881 29.700 -0.008 0.000 1.148 56 E HN 0.109 8.469 8.360 0.000 0.000 0.412 57 N N 3.382 122.073 118.700 -0.016 0.000 2.721 57 N HA -0.276 4.464 4.740 0.000 0.000 0.249 57 N C -0.141 175.355 175.510 -0.024 0.000 1.072 57 N CA 0.494 53.531 53.050 -0.022 0.000 0.710 57 N CB -0.675 37.801 38.487 -0.018 0.000 0.993 57 N HN 0.742 9.122 8.380 0.000 0.000 0.547 58 N N -0.553 118.134 118.700 -0.021 0.000 2.686 58 N HA -0.222 4.518 4.740 0.000 0.000 0.249 58 N C 0.832 176.332 175.510 -0.017 0.000 1.082 58 N CA 2.484 55.522 53.050 -0.020 0.000 0.725 58 N CB -1.347 37.124 38.487 -0.027 0.000 1.009 58 N HN 0.934 9.314 8.380 0.000 0.000 0.545 59 G N -2.214 106.579 108.800 -0.012 0.000 2.175 59 G HA2 -0.083 3.877 3.960 0.000 0.000 0.265 59 G HA3 -0.083 3.877 3.960 0.000 0.000 0.265 59 G C 1.536 176.435 174.900 -0.002 0.000 0.979 59 G CA 1.022 46.118 45.100 -0.006 0.000 0.663 59 G HN 1.781 10.071 8.290 0.000 0.000 0.533 60 G N -2.467 106.326 108.800 -0.011 0.000 2.175 60 G HA2 -0.155 3.805 3.960 0.000 0.000 0.244 60 G HA3 -0.155 3.805 3.960 0.000 0.000 0.244 60 G C 0.778 175.656 174.900 -0.037 0.000 0.982 60 G CA 0.556 45.649 45.100 -0.013 0.000 0.641 60 G HN 1.531 9.821 8.290 0.000 0.000 0.527 61 c N 1.743 120.324 118.600 -0.033 0.000 2.656 61 c HA 0.691 5.261 4.570 0.000 0.000 0.391 61 c C 1.708 175.751 174.090 -0.079 0.000 1.300 61 c CA 0.002 56.307 56.329 -0.041 0.000 2.302 61 c CB 0.410 42.907 42.510 -0.022 0.000 2.655 61 c HN 1.285 9.515 8.230 0.000 0.000 0.656 62 A N 3.341 126.104 122.820 -0.096 0.000 2.547 62 A HA 0.200 4.520 4.320 0.000 0.000 0.233 62 A C -1.201 176.338 177.584 -0.075 0.000 1.067 62 A CA -0.332 51.630 52.037 -0.124 0.000 0.763 62 A CB -0.473 18.473 19.000 -0.090 0.000 1.007 62 A HN 0.760 8.910 8.150 0.000 0.000 0.506 63 P HA -0.173 4.247 4.420 0.000 0.000 0.218 63 P C 1.009 178.292 177.300 -0.028 0.000 1.148 63 P CA 1.642 64.714 63.100 -0.046 0.000 0.822 63 P CB 0.146 31.820 31.700 -0.043 0.000 0.784 64 E N -0.955 119.233 120.200 -0.021 0.000 2.489 64 E HA 0.165 4.515 4.350 0.000 0.000 0.193 64 E C 0.547 177.142 176.600 -0.009 0.000 1.057 64 E CA 0.007 56.401 56.400 -0.010 0.000 0.866 64 E CB -0.302 29.398 29.700 0.000 0.000 0.916 64 E HN 0.053 8.413 8.360 0.000 0.000 0.500 65 A N 1.123 123.933 122.820 -0.016 0.000 2.269 65 A HA 0.405 4.725 4.320 0.000 0.000 0.319 65 A C -0.113 177.465 177.584 -0.010 0.000 1.110 65 A CA -0.622 51.409 52.037 -0.011 0.000 0.847 65 A CB 0.836 19.829 19.000 -0.012 0.000 1.161 65 A HN 0.006 8.156 8.150 0.000 0.000 0.497 66 E N 0.028 120.225 120.200 -0.005 0.000 2.156 66 E HA 0.312 4.662 4.350 0.000 0.000 0.279 66 E C -1.086 175.512 176.600 -0.003 0.000 0.965 66 E CA -0.155 56.242 56.400 -0.004 0.000 0.789 66 E CB 1.562 31.261 29.700 -0.002 0.000 1.098 66 E HN 0.579 8.939 8.360 0.000 0.000 0.397 67 c N 3.671 122.268 118.600 -0.005 0.000 2.341 67 c HA 0.731 5.301 4.570 0.000 0.000 0.338 67 c C 0.242 174.331 174.090 -0.002 0.000 1.257 67 c CA 0.028 56.355 56.329 -0.003 0.000 1.883 67 c CB -0.479 42.028 42.510 -0.006 0.000 2.334 67 c HN 0.856 9.086 8.230 0.000 0.000 0.524 68 T N 4.538 119.093 114.554 0.001 0.000 2.816 68 T HA 0.597 4.947 4.350 0.000 0.000 0.299 68 T C -1.007 173.694 174.700 0.002 0.000 1.230 68 T CA -0.835 61.265 62.100 0.001 0.000 1.007 68 T CB 1.488 70.357 68.868 0.001 0.000 1.289 68 T HN 0.545 8.785 8.240 0.000 0.000 0.508 69 M N 3.292 122.893 119.600 0.001 0.000 2.125 69 M HA 0.367 4.847 4.480 0.000 0.000 0.321 69 M C -0.651 175.650 176.300 0.001 0.000 0.983 69 M CA -0.616 54.684 55.300 0.000 0.000 0.934 69 M CB 1.144 33.743 32.600 -0.002 0.000 1.542 69 M HN 0.991 9.281 8.290 0.000 0.000 0.424 70 D N 1.806 122.207 120.400 0.003 0.000 2.403 70 D HA 0.142 4.782 4.640 0.000 0.000 0.278 70 D C 0.482 176.783 176.300 0.002 0.000 1.230 70 D CA -0.163 53.839 54.000 0.003 0.000 1.062 70 D CB 0.683 41.486 40.800 0.005 0.000 1.119 70 D HN 0.436 8.806 8.370 0.000 0.000 0.557 71 D N -0.787 119.614 120.400 0.002 0.000 2.144 71 D HA -0.116 4.524 4.640 0.000 0.000 0.200 71 D C 1.411 177.711 176.300 0.001 0.000 0.978 71 D CA 1.026 55.027 54.000 0.001 0.000 0.833 71 D CB 0.002 40.803 40.800 0.002 0.000 0.961 71 D HN 0.425 8.795 8.370 0.000 0.000 0.470 72 K N 0.745 121.146 120.400 0.002 0.000 2.525 72 K HA 0.010 4.330 4.320 0.000 0.000 0.192 72 K C 0.142 176.742 176.600 -0.001 0.000 1.029 72 K CA 0.080 56.368 56.287 0.001 0.000 1.029 72 K CB 0.234 32.736 32.500 0.004 0.000 0.814 72 K HN 0.035 8.285 8.250 0.000 0.000 0.503 73 K N 1.303 121.702 120.400 -0.002 0.000 3.162 73 K HA -0.180 4.140 4.320 0.000 0.000 0.268 73 K C -1.065 175.532 176.600 -0.004 0.000 1.062 73 K CA 0.654 56.939 56.287 -0.004 0.000 0.769 73 K CB -1.260 31.236 32.500 -0.007 0.000 1.274 73 K HN 0.330 8.580 8.250 0.000 0.000 0.478 74 E N 0.288 120.488 120.200 0.000 0.000 2.234 74 E HA 0.277 4.627 4.350 0.000 0.000 0.266 74 E C -0.234 176.371 176.600 0.008 0.000 0.877 74 E CA -0.866 55.537 56.400 0.004 0.000 0.758 74 E CB 2.264 31.969 29.700 0.010 0.000 1.170 74 E HN -0.025 8.335 8.360 0.000 0.000 0.415 75 V N 2.581 122.501 119.914 0.010 0.000 2.763 75 V HA -0.013 4.107 4.120 0.000 0.000 0.306 75 V C 0.213 176.318 176.094 0.018 0.000 1.059 75 V CA 0.697 63.004 62.300 0.012 0.000 1.138 75 V CB 0.856 32.688 31.823 0.015 0.000 0.940 75 V HN 0.719 8.909 8.190 0.000 0.000 0.489 76 E N 2.885 123.094 120.200 0.014 0.000 2.263 76 E HA 0.491 4.841 4.350 0.000 0.000 0.268 76 E C -1.611 174.997 176.600 0.013 0.000 0.884 76 E CA -0.551 55.859 56.400 0.016 0.000 0.766 76 E CB 1.498 31.205 29.700 0.012 0.000 1.196 76 E HN 0.759 9.119 8.360 0.000 0.000 0.416 77 c N 4.172 122.782 118.600 0.017 0.000 2.382 77 c HA 0.607 5.177 4.570 0.000 0.000 0.327 77 c C -0.517 173.579 174.090 0.011 0.000 1.250 77 c CA -0.831 55.506 56.329 0.012 0.000 1.707 77 c CB 0.555 43.074 42.510 0.015 0.000 2.272 77 c HN 0.654 8.884 8.230 0.000 0.000 0.506 78 K N 1.187 121.590 120.400 0.006 0.000 2.427 78 K HA 0.455 4.775 4.320 0.000 0.000 0.252 78 K C -1.431 175.171 176.600 0.003 0.000 0.931 78 K CA -0.387 55.903 56.287 0.005 0.000 0.793 78 K CB 1.741 34.243 32.500 0.004 0.000 1.211 78 K HN 0.650 8.900 8.250 0.000 0.000 0.426 79 c N 3.140 121.742 118.600 0.003 0.000 2.138 79 c HA 0.066 4.636 4.570 0.000 0.000 0.398 79 c C 2.001 176.092 174.090 0.003 0.000 1.029 79 c CA -0.630 55.700 56.329 0.002 0.000 1.426 79 c CB -1.503 41.008 42.510 0.002 0.000 1.652 79 c HN 0.968 9.198 8.230 0.000 0.000 0.486 80 T N -0.567 113.988 114.554 0.002 0.000 2.721 80 T HA -0.240 4.110 4.350 0.000 0.000 0.268 80 T C 0.900 175.603 174.700 0.004 0.000 1.038 80 T CA 1.080 63.181 62.100 0.003 0.000 1.145 80 T CB -0.059 68.811 68.868 0.002 0.000 0.858 80 T HN 0.561 8.801 8.240 0.000 0.000 0.459 81 K N 2.662 123.065 120.400 0.005 0.000 2.491 81 K HA -0.003 4.317 4.320 0.000 0.000 0.279 81 K C -0.023 176.582 176.600 0.009 0.000 1.026 81 K CA 0.205 56.497 56.287 0.008 0.000 1.070 81 K CB 0.167 32.673 32.500 0.010 0.000 0.887 81 K HN 0.238 8.488 8.250 0.000 0.000 0.481 82 E N 2.614 122.820 120.200 0.010 0.000 2.376 82 E HA 0.118 4.468 4.350 0.000 0.000 0.266 82 E C 1.036 177.646 176.600 0.016 0.000 1.009 82 E CA 1.141 57.547 56.400 0.011 0.000 0.902 82 E CB 0.911 30.617 29.700 0.011 0.000 0.972 82 E HN 0.855 9.215 8.360 0.000 0.000 0.439 83 G N 2.846 111.655 108.800 0.015 0.000 2.308 83 G HA2 -0.288 3.672 3.960 0.000 0.000 0.221 83 G HA3 -0.288 3.672 3.960 0.000 0.000 0.221 83 G C 0.302 175.212 174.900 0.016 0.000 1.032 83 G CA 0.249 45.362 45.100 0.020 0.000 0.623 83 G HN 0.701 8.991 8.290 0.000 0.000 0.506 84 S N 1.065 116.772 115.700 0.011 0.000 2.508 84 S HA 0.774 5.244 4.470 0.000 0.000 0.284 84 S C -0.521 174.077 174.600 -0.003 0.000 1.192 84 S CA -0.484 57.718 58.200 0.003 0.000 1.070 84 S CB 2.573 65.775 63.200 0.004 0.000 1.004 84 S HN 0.340 8.650 8.310 0.000 0.000 0.493 85 E N 1.764 121.956 120.200 -0.013 0.000 2.263 85 E HA 0.550 4.901 4.350 0.000 0.000 0.264 85 E C -2.863 173.726 176.600 -0.018 0.000 0.923 85 E CA -2.586 53.806 56.400 -0.014 0.000 0.802 85 E CB 1.003 30.694 29.700 -0.017 0.000 1.228 85 E HN 0.371 8.731 8.360 0.000 0.000 0.417 86 P HA 0.193 4.613 4.420 0.000 0.000 0.271 86 P C -0.828 176.468 177.300 -0.007 0.000 1.216 86 P CA -0.220 62.884 63.100 0.007 0.000 0.776 86 P CB 0.484 32.192 31.700 0.013 0.000 0.881 87 L N 4.086 125.334 121.223 0.041 0.000 2.362 87 L HA 0.500 4.840 4.340 0.000 0.000 0.271 87 L C -0.188 176.788 176.870 0.176 0.000 1.002 87 L CA -0.328 54.510 54.840 -0.004 0.000 0.818 87 L CB 0.251 42.331 42.059 0.035 0.000 1.298 87 L HN 0.317 8.547 8.230 0.000 0.000 0.420 88 F N 1.719 121.729 119.950 0.099 0.000 2.866 88 F HA -0.267 4.260 4.527 0.000 0.000 0.254 88 F C 1.136 176.986 175.800 0.083 0.000 1.009 88 F CA 0.954 59.020 58.000 0.109 0.000 0.907 88 F CB -1.732 37.378 39.000 0.183 0.000 0.859 88 F HN 0.810 9.110 8.300 0.000 0.000 0.842 89 E N -1.635 118.646 120.200 0.136 0.000 3.065 89 E HA -0.281 4.069 4.350 0.000 0.000 0.277 89 E C 1.480 178.135 176.600 0.091 0.000 1.008 89 E CA 0.972 57.431 56.400 0.099 0.000 0.864 89 E CB -1.391 28.375 29.700 0.110 0.000 1.439 89 E HN 1.433 9.793 8.360 0.000 0.000 0.445 90 G N -1.399 107.465 108.800 0.106 0.000 2.163 90 G HA2 -0.303 3.657 3.960 0.000 0.000 0.213 90 G HA3 -0.303 3.657 3.960 0.000 0.000 0.213 90 G C 0.704 175.637 174.900 0.055 0.000 0.991 90 G CA 0.101 45.243 45.100 0.071 0.000 0.653 90 G HN 0.266 8.556 8.290 0.000 0.000 0.518 91 V N -0.542 119.432 119.914 0.101 0.000 2.913 91 V HA 0.270 4.390 4.120 0.000 0.000 0.260 91 V C 0.854 176.791 176.094 -0.262 0.000 1.098 91 V CA 1.568 63.837 62.300 -0.052 0.000 1.121 91 V CB -0.444 31.377 31.823 -0.003 0.000 0.714 91 V HN 0.331 8.521 8.190 0.000 0.000 0.487 92 F N -2.036 117.942 119.950 0.047 0.000 2.578 92 F HA 0.545 5.072 4.527 0.000 0.000 0.311 92 F C -0.300 175.443 175.800 -0.096 0.000 1.094 92 F CA -0.826 57.140 58.000 -0.056 0.000 0.923 92 F CB 1.452 40.394 39.000 -0.095 0.000 1.230 92 F HN -0.289 8.011 8.300 0.000 0.000 0.450 93 c N 2.274 120.916 118.600 0.070 0.000 2.345 93 c HA 0.624 5.194 4.570 0.000 0.000 0.323 93 c C 0.225 174.273 174.090 -0.069 0.000 1.276 93 c CA -1.008 55.320 56.329 -0.001 0.000 1.543 93 c CB 0.637 43.149 42.510 0.003 0.000 2.211 93 c HN 0.906 9.136 8.230 0.000 0.000 0.493 94 S N 3.197 118.838 115.700 -0.098 0.000 2.587 94 S HA 0.310 4.780 4.470 0.000 0.000 0.260 94 S C 0.004 174.582 174.600 -0.037 0.000 1.353 94 S CA -0.262 57.864 58.200 -0.123 0.000 0.995 94 S CB 0.434 63.583 63.200 -0.086 0.000 0.912 94 S HN 0.729 9.039 8.310 0.000 0.000 0.568 95 S N 1.519 117.221 115.700 0.002 0.000 2.480 95 S HA 0.560 5.030 4.470 0.000 0.000 0.286 95 S C 0.468 175.095 174.600 0.045 0.000 1.180 95 S CA -0.679 57.547 58.200 0.044 0.000 1.075 95 S CB 1.096 64.349 63.200 0.089 0.000 0.996 95 S HN 0.945 9.255 8.310 0.000 0.000 0.487 96 S N 2.138 117.863 115.700 0.042 0.000 2.690 96 S HA 0.802 5.272 4.470 0.000 0.000 0.285 96 S C -0.134 174.503 174.600 0.061 0.000 1.135 96 S CA -0.665 57.563 58.200 0.046 0.000 1.020 96 S CB 1.421 64.642 63.200 0.035 0.000 1.159 96 S HN 0.588 8.898 8.310 0.000 0.000 0.534 97 S N -1.219 114.523 115.700 0.070 0.000 2.543 97 S HA 0.587 5.057 4.470 0.000 0.000 0.271 97 S C 0.794 175.441 174.600 0.078 0.000 1.148 97 S CA -0.217 58.038 58.200 0.093 0.000 0.914 97 S CB 0.718 64.010 63.200 0.153 0.000 1.096 97 S HN 1.265 9.575 8.310 0.000 0.000 0.471 98 G N 4.899 113.727 108.800 0.046 0.000 2.911 98 G HA2 -0.121 3.839 3.960 0.000 0.000 0.193 98 G HA3 -0.121 3.839 3.960 0.000 0.000 0.193 98 G C -1.156 173.738 174.900 -0.010 0.000 1.364 98 G CA 1.501 46.605 45.100 0.006 0.000 0.798 98 G HN 0.648 8.938 8.290 0.000 0.000 0.749 99 P HA -0.009 4.411 4.420 0.000 0.000 0.212 99 P C 0.781 178.071 177.300 -0.018 0.000 1.178 99 P CA 1.812 64.849 63.100 -0.106 0.000 0.915 99 P CB -0.202 31.351 31.700 -0.245 0.000 0.788 100 H N 0.000 119.078 119.070 0.013 0.000 2.539 100 H HA 0.000 4.556 4.556 0.000 0.000 0.296 100 H CA 0.000 56.057 56.048 0.014 0.000 1.023 100 H CB 0.000 29.770 29.762 0.014 0.000 1.292 100 H HN 0.000 8.280 8.280 0.000 0.000 0.496