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 1iby_1_D DATA FIRST_RESID 1 DATA SEQUENCE EHNFNVVINA YDTTIPELNV EGVTVKNIRA FNVLNEPETL VVKKGDAVKV DATA SEQUENCE VVENKSPISE GFSIDAFGVQ EVIKAGETKT ISFTADKAGA FTIWCQLHPK DATA SEQUENCE NIHLPGTLNV VE 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.525 176.600 -0.125 0.000 1.382 1 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 2 H N 0.226 119.225 119.070 -0.118 0.000 2.567 2 H HA 0.190 4.747 4.556 0.001 0.000 0.276 2 H C -0.003 175.182 175.328 -0.238 0.000 1.016 2 H CA 0.373 56.330 56.048 -0.152 0.000 1.186 2 H CB -0.221 29.472 29.762 -0.115 0.000 1.351 2 H HN 0.159 8.439 8.280 -0.000 0.000 0.605 3 N N 0.361 118.719 118.700 -0.570 0.000 2.890 3 N HA 0.246 4.986 4.740 0.001 0.000 0.317 3 N C -0.685 174.541 175.510 -0.473 0.000 1.355 3 N CA -0.756 51.965 53.050 -0.548 0.000 0.803 3 N CB 0.757 38.971 38.487 -0.454 0.000 1.465 3 N HN -0.070 8.310 8.380 -0.000 0.000 0.591 4 F N 0.589 120.466 119.950 -0.121 0.000 2.389 4 F HA 0.321 4.848 4.527 0.001 0.000 0.337 4 F C 0.873 176.630 175.800 -0.070 0.000 1.112 4 F CA -0.216 57.745 58.000 -0.065 0.000 1.192 4 F CB 0.517 39.502 39.000 -0.024 0.000 1.185 4 F HN 0.016 8.316 8.300 -0.000 0.000 0.552 5 N N 1.649 120.443 118.700 0.157 0.000 2.448 5 N HA 0.425 5.166 4.740 0.001 0.000 0.279 5 N C -1.577 173.990 175.510 0.096 0.000 1.025 5 N CA -0.256 52.837 53.050 0.072 0.000 0.898 5 N CB 2.374 40.879 38.487 0.030 0.000 1.303 5 N HN 0.217 8.597 8.380 -0.000 0.000 0.495 6 V N 2.375 122.330 119.914 0.070 0.000 2.495 6 V HA 0.440 4.561 4.120 0.001 0.000 0.298 6 V C 0.002 176.138 176.094 0.069 0.000 1.031 6 V CA -0.751 61.605 62.300 0.093 0.000 0.871 6 V CB 2.165 34.069 31.823 0.134 0.000 0.988 6 V HN 0.263 8.453 8.190 -0.000 0.000 0.432 7 V N 6.111 126.073 119.914 0.079 0.000 2.417 7 V HA 0.493 4.613 4.120 0.001 0.000 0.291 7 V C -0.095 176.045 176.094 0.076 0.000 1.024 7 V CA -0.466 61.869 62.300 0.059 0.000 0.861 7 V CB 1.802 33.652 31.823 0.045 0.000 0.985 7 V HN 0.662 8.852 8.190 -0.000 0.000 0.436 8 I N 5.370 125.976 120.570 0.060 0.000 2.304 8 I HA 0.392 4.562 4.170 0.001 0.000 0.291 8 I C -0.125 175.967 176.117 -0.040 0.000 1.018 8 I CA -0.143 61.186 61.300 0.048 0.000 1.260 8 I CB 0.758 38.810 38.000 0.087 0.000 1.390 8 I HN 0.590 8.800 8.210 -0.000 0.000 0.475 9 N N 4.946 123.600 118.700 -0.076 0.000 2.269 9 N HA 0.632 5.373 4.740 0.001 0.000 0.304 9 N C -0.838 174.423 175.510 -0.415 0.000 1.072 9 N CA -0.491 52.411 53.050 -0.246 0.000 0.802 9 N CB 2.555 40.889 38.487 -0.254 0.000 1.348 9 N HN 0.597 8.977 8.380 -0.000 0.000 0.484 10 A N 1.784 124.273 122.820 -0.551 0.000 2.312 10 A HA 0.680 5.000 4.320 0.001 0.000 0.326 10 A C -1.467 175.623 177.584 -0.823 0.000 1.172 10 A CA -0.370 51.329 52.037 -0.563 0.000 0.821 10 A CB 0.343 19.136 19.000 -0.345 0.000 1.166 10 A HN 0.631 8.781 8.150 -0.000 0.000 0.493 11 Y N 0.792 120.836 120.300 -0.427 0.000 2.338 11 Y HA 0.366 4.916 4.550 -0.000 0.000 0.333 11 Y C -0.305 175.397 175.900 -0.329 0.000 0.968 11 Y CA -0.711 57.222 58.100 -0.280 0.000 1.123 11 Y CB 2.179 40.517 38.460 -0.203 0.000 1.165 11 Y HN 0.647 8.927 8.280 -0.000 0.000 0.452 12 D N 3.071 123.498 120.400 0.044 0.000 2.485 12 D HA 0.202 4.842 4.640 0.001 0.000 0.256 12 D C -0.865 175.539 176.300 0.172 0.000 1.141 12 D CA -0.147 54.009 54.000 0.260 0.000 0.942 12 D CB 0.717 41.732 40.800 0.359 0.000 1.003 12 D HN 0.454 8.824 8.370 -0.000 0.000 0.507 13 T N 2.041 116.681 114.554 0.144 0.000 2.744 13 T HA 0.452 4.802 4.350 0.001 0.000 0.291 13 T C -0.018 174.733 174.700 0.086 0.000 0.957 13 T CA -0.286 61.872 62.100 0.098 0.000 1.002 13 T CB 1.334 70.242 68.868 0.066 0.000 0.919 13 T HN 0.099 8.339 8.240 -0.000 0.000 0.468 14 T N 4.108 118.702 114.554 0.067 0.000 2.949 14 T HA 0.506 4.856 4.350 0.001 0.000 0.300 14 T C -0.376 174.346 174.700 0.037 0.000 0.988 14 T CA -0.495 61.636 62.100 0.052 0.000 0.993 14 T CB 0.356 69.254 68.868 0.050 0.000 0.984 14 T HN 0.497 8.737 8.240 -0.000 0.000 0.442 15 I N 5.046 125.634 120.570 0.030 0.000 2.583 15 I HA 0.261 4.432 4.170 0.001 0.000 0.276 15 I C -2.105 174.023 176.117 0.018 0.000 1.089 15 I CA -2.279 59.034 61.300 0.022 0.000 1.103 15 I CB 2.376 40.388 38.000 0.019 0.000 1.209 15 I HN 0.303 8.513 8.210 -0.000 0.000 0.484 16 P HA -0.111 4.309 4.420 -0.000 0.000 0.216 16 P C 0.036 177.342 177.300 0.011 0.000 1.150 16 P CA 1.314 64.422 63.100 0.013 0.000 0.837 16 P CB 0.361 32.068 31.700 0.012 0.000 0.786 17 E N -1.240 118.966 120.200 0.010 0.000 2.422 17 E HA 0.476 4.827 4.350 0.001 0.000 0.289 17 E C -2.017 174.588 176.600 0.008 0.000 0.985 17 E CA -0.727 55.678 56.400 0.008 0.000 0.812 17 E CB 0.982 30.686 29.700 0.007 0.000 1.226 17 E HN -0.111 8.249 8.360 -0.000 0.000 0.419 18 L N 3.578 124.806 121.223 0.007 0.000 2.513 18 L HA 0.613 4.954 4.340 0.001 0.000 0.261 18 L C -2.147 174.726 176.870 0.005 0.000 0.945 18 L CA -0.719 54.124 54.840 0.006 0.000 0.848 18 L CB 2.086 44.149 42.059 0.007 0.000 1.334 18 L HN 0.529 8.759 8.230 -0.000 0.000 0.407 19 N N 3.791 122.494 118.700 0.004 0.000 2.479 19 N HA 0.509 5.249 4.740 0.001 0.000 0.261 19 N C -1.916 173.595 175.510 0.003 0.000 0.979 19 N CA -0.166 52.886 53.050 0.003 0.000 0.930 19 N CB 1.946 40.435 38.487 0.003 0.000 1.172 19 N HN 0.468 8.848 8.380 -0.000 0.000 0.499 20 V N 3.223 123.138 119.914 0.002 0.000 2.540 20 V HA 0.302 4.423 4.120 0.001 0.000 0.302 20 V C 0.625 176.720 176.094 0.001 0.000 1.035 20 V CA -0.718 61.583 62.300 0.002 0.000 0.873 20 V CB 1.335 33.158 31.823 0.001 0.000 0.992 20 V HN 0.847 9.037 8.190 -0.000 0.000 0.428 21 E N 3.686 123.887 120.200 0.001 0.000 2.328 21 E HA -0.290 4.060 4.350 0.001 0.000 0.233 21 E C 1.148 177.749 176.600 0.001 0.000 1.219 21 E CA 0.868 57.269 56.400 0.001 0.000 0.717 21 E CB -1.087 28.613 29.700 0.000 0.000 1.210 21 E HN 1.623 9.983 8.360 -0.000 0.000 0.381 22 G N -1.598 107.202 108.800 0.001 0.000 2.184 22 G HA2 -0.334 3.627 3.960 0.001 0.000 0.264 22 G HA3 -0.334 3.627 3.960 0.001 0.000 0.264 22 G C 0.244 175.145 174.900 0.001 0.000 0.975 22 G CA 0.256 45.357 45.100 0.001 0.000 0.642 22 G HN 0.559 8.849 8.290 -0.000 0.000 0.536 23 V N 1.615 121.529 119.914 0.001 0.000 2.398 23 V HA 0.601 4.721 4.120 0.001 0.000 0.286 23 V C 0.463 176.558 176.094 0.001 0.000 1.026 23 V CA -0.090 62.210 62.300 0.001 0.000 0.868 23 V CB 1.685 33.507 31.823 -0.000 0.000 0.982 23 V HN 0.248 8.438 8.190 -0.000 0.000 0.443 24 T N 5.011 119.566 114.554 0.002 0.000 2.767 24 T HA 0.514 4.865 4.350 0.001 0.000 0.288 24 T C -0.172 174.530 174.700 0.002 0.000 0.963 24 T CA -0.319 61.783 62.100 0.002 0.000 1.019 24 T CB 1.262 70.132 68.868 0.003 0.000 0.923 24 T HN 0.672 8.912 8.240 -0.000 0.000 0.468 25 V N 1.600 121.516 119.914 0.003 0.000 2.513 25 V HA 0.769 4.889 4.120 0.001 0.000 0.299 25 V C -0.543 175.554 176.094 0.005 0.000 1.035 25 V CA -0.929 61.373 62.300 0.003 0.000 0.889 25 V CB 1.499 33.324 31.823 0.002 0.000 0.988 25 V HN 0.736 8.926 8.190 -0.000 0.000 0.440 26 K N 2.228 122.631 120.400 0.006 0.000 2.443 26 K HA 0.537 4.857 4.320 0.001 0.000 0.251 26 K C -0.471 176.134 176.600 0.009 0.000 0.972 26 K CA -0.982 55.309 56.287 0.007 0.000 0.833 26 K CB 1.525 34.029 32.500 0.006 0.000 1.317 26 K HN 0.790 9.040 8.250 -0.000 0.000 0.441 27 N N 0.943 119.649 118.700 0.010 0.000 2.714 27 N HA -0.216 4.524 4.740 0.001 0.000 0.252 27 N C -0.780 174.739 175.510 0.015 0.000 1.014 27 N CA 0.893 53.951 53.050 0.013 0.000 0.735 27 N CB -1.338 37.156 38.487 0.011 0.000 0.924 27 N HN 0.496 8.876 8.380 -0.000 0.000 0.540 28 I N 0.328 120.908 120.570 0.017 0.000 2.365 28 I HA 0.258 4.429 4.170 0.001 0.000 0.291 28 I C 0.846 176.980 176.117 0.029 0.000 1.004 28 I CA -0.400 60.912 61.300 0.020 0.000 1.311 28 I CB 1.194 39.203 38.000 0.016 0.000 1.401 28 I HN -0.016 8.194 8.210 -0.000 0.000 0.491 29 R N 5.966 126.488 120.500 0.036 0.000 2.695 29 R HA 0.689 5.029 4.340 0.001 0.000 0.288 29 R C -2.025 174.316 176.300 0.068 0.000 1.344 29 R CA -0.524 55.608 56.100 0.053 0.000 1.005 29 R CB 1.225 31.552 30.300 0.046 0.000 1.233 29 R HN 0.666 8.936 8.270 -0.000 0.000 0.442 30 A N 4.453 127.325 122.820 0.085 0.000 2.381 30 A HA 0.703 5.024 4.320 0.001 0.000 0.299 30 A C -1.879 175.794 177.584 0.149 0.000 1.049 30 A CA -0.624 51.470 52.037 0.095 0.000 0.715 30 A CB 0.814 19.840 19.000 0.043 0.000 1.222 30 A HN 0.561 8.711 8.150 -0.000 0.000 0.428 31 F N 3.761 123.731 119.950 0.034 0.000 2.449 31 F HA 0.657 5.184 4.527 0.001 0.000 0.342 31 F C -0.532 175.294 175.800 0.044 0.000 1.127 31 F CA -0.391 57.631 58.000 0.037 0.000 0.975 31 F CB 1.310 40.318 39.000 0.014 0.000 1.146 31 F HN 0.628 8.928 8.300 -0.000 0.000 0.444 32 N N 3.668 122.028 118.700 -0.566 0.000 2.610 32 N HA 0.559 5.299 4.740 0.001 0.000 0.264 32 N C -1.967 173.292 175.510 -0.418 0.000 1.348 32 N CA -0.548 52.310 53.050 -0.320 0.000 0.819 32 N CB 2.681 41.113 38.487 -0.091 0.000 1.521 32 N HN 0.294 8.674 8.380 -0.000 0.000 0.497 33 V N 1.679 121.439 119.914 -0.257 0.000 2.588 33 V HA 0.587 4.708 4.120 0.001 0.000 0.304 33 V C -0.495 175.478 176.094 -0.202 0.000 1.042 33 V CA -0.598 61.495 62.300 -0.345 0.000 0.877 33 V CB 1.977 33.433 31.823 -0.612 0.000 0.996 33 V HN 0.414 8.604 8.190 -0.000 0.000 0.425 34 L N 3.463 124.652 121.223 -0.056 0.000 2.370 34 L HA 0.636 4.976 4.340 0.001 0.000 0.266 34 L C -0.705 176.236 176.870 0.119 0.000 1.002 34 L CA -0.848 54.043 54.840 0.085 0.000 0.818 34 L CB 2.380 44.516 42.059 0.129 0.000 1.325 34 L HN 0.483 8.713 8.230 -0.000 0.000 0.418 35 N N 1.432 120.248 118.700 0.194 0.000 2.426 35 N HA 0.344 5.084 4.740 0.001 0.000 0.275 35 N C -1.138 174.464 175.510 0.153 0.000 1.019 35 N CA -0.342 52.836 53.050 0.213 0.000 0.941 35 N CB 1.206 39.848 38.487 0.260 0.000 1.123 35 N HN 0.503 8.883 8.380 -0.000 0.000 0.486 36 E N 2.596 122.878 120.200 0.137 0.000 2.235 36 E HA 0.289 4.639 4.350 0.001 0.000 0.252 36 E C -2.358 174.306 176.600 0.106 0.000 0.886 36 E CA -1.697 54.768 56.400 0.109 0.000 0.767 36 E CB 2.070 31.832 29.700 0.104 0.000 1.205 36 E HN 0.407 8.767 8.360 -0.000 0.000 0.421 37 P HA 0.101 4.521 4.420 -0.000 0.000 0.276 37 P C -0.198 177.162 177.300 0.100 0.000 1.244 37 P CA -0.174 62.981 63.100 0.091 0.000 0.801 37 P CB 1.404 33.156 31.700 0.086 0.000 1.006 38 E N -0.491 119.756 120.200 0.079 0.000 2.250 38 E HA 0.037 4.388 4.350 0.001 0.000 0.192 38 E C 0.016 176.647 176.600 0.051 0.000 0.986 38 E CA 0.818 57.264 56.400 0.077 0.000 0.849 38 E CB 0.106 29.844 29.700 0.063 0.000 0.797 38 E HN 0.460 8.820 8.360 -0.000 0.000 0.482 39 T N 1.598 116.173 114.554 0.035 0.000 2.797 39 T HA 0.494 4.845 4.350 0.001 0.000 0.279 39 T C -0.406 174.274 174.700 -0.034 0.000 0.991 39 T CA -0.457 61.650 62.100 0.011 0.000 0.979 39 T CB 1.218 70.096 68.868 0.016 0.000 0.943 39 T HN -0.040 8.200 8.240 -0.000 0.000 0.444 40 L N 3.214 124.384 121.223 -0.089 0.000 2.349 40 L HA 0.665 5.005 4.340 0.001 0.000 0.278 40 L C -0.784 175.990 176.870 -0.161 0.000 0.996 40 L CA -1.141 53.525 54.840 -0.290 0.000 0.825 40 L CB 1.881 43.646 42.059 -0.490 0.000 1.243 40 L HN 0.331 8.561 8.230 -0.000 0.000 0.412 41 V N 4.195 124.054 119.914 -0.091 0.000 2.409 41 V HA 0.589 4.709 4.120 0.001 0.000 0.291 41 V C 0.057 176.220 176.094 0.115 0.000 1.020 41 V CA -0.596 61.725 62.300 0.035 0.000 0.848 41 V CB 1.977 33.841 31.823 0.068 0.000 0.990 41 V HN 0.561 8.751 8.190 -0.000 0.000 0.430 42 V N 2.009 121.990 119.914 0.110 0.000 3.158 42 V HA 0.719 4.839 4.120 0.001 0.000 0.311 42 V C -0.575 175.584 176.094 0.107 0.000 1.181 42 V CA -1.165 61.221 62.300 0.144 0.000 1.054 42 V CB 2.135 34.025 31.823 0.112 0.000 1.085 42 V HN 0.755 8.945 8.190 -0.000 0.000 0.446 43 K N 1.167 121.618 120.400 0.086 0.000 2.138 43 K HA 0.414 4.734 4.320 0.001 0.000 0.263 43 K C -0.129 176.511 176.600 0.067 0.000 0.965 43 K CA -0.739 55.592 56.287 0.073 0.000 0.868 43 K CB 1.445 33.978 32.500 0.055 0.000 1.083 43 K HN 0.876 9.126 8.250 -0.000 0.000 0.443 44 K N 1.928 122.380 120.400 0.086 0.000 2.511 44 K HA -0.044 4.276 4.320 0.001 0.000 0.280 44 K C 0.508 177.144 176.600 0.060 0.000 1.008 44 K CA 1.557 57.901 56.287 0.096 0.000 1.050 44 K CB 0.016 32.584 32.500 0.114 0.000 0.889 44 K HN 0.863 9.113 8.250 -0.000 0.000 0.484 45 G N 3.168 111.996 108.800 0.047 0.000 2.232 45 G HA2 -0.204 3.757 3.960 0.001 0.000 0.226 45 G HA3 -0.204 3.757 3.960 0.001 0.000 0.226 45 G C -0.445 174.448 174.900 -0.011 0.000 0.996 45 G CA 0.024 45.139 45.100 0.025 0.000 0.626 45 G HN 0.713 9.003 8.290 -0.000 0.000 0.509 46 D N 1.400 121.784 120.400 -0.027 0.000 2.455 46 D HA 0.516 5.156 4.640 0.001 0.000 0.241 46 D C 0.699 176.919 176.300 -0.133 0.000 1.138 46 D CA 1.011 54.975 54.000 -0.060 0.000 0.877 46 D CB 1.248 42.023 40.800 -0.041 0.000 1.187 46 D HN 0.751 9.121 8.370 -0.000 0.000 0.451 47 A N 2.799 125.545 122.820 -0.123 0.000 2.343 47 A HA 0.395 4.715 4.320 0.001 0.000 0.305 47 A C -0.042 177.402 177.584 -0.233 0.000 1.308 47 A CA -0.638 51.298 52.037 -0.168 0.000 0.949 47 A CB 0.130 19.073 19.000 -0.095 0.000 1.148 47 A HN 0.345 8.495 8.150 -0.000 0.000 0.545 48 V N 3.370 123.011 119.914 -0.456 0.000 2.546 48 V HA 0.301 4.422 4.120 0.001 0.000 0.284 48 V C 0.298 176.173 176.094 -0.365 0.000 1.050 48 V CA -0.184 61.832 62.300 -0.474 0.000 0.981 48 V CB 1.166 32.413 31.823 -0.961 0.000 0.990 48 V HN 0.809 8.999 8.190 -0.000 0.000 0.474 49 K N 3.452 123.771 120.400 -0.135 0.000 2.545 49 K HA 0.605 4.925 4.320 0.001 0.000 0.252 49 K C -1.568 175.046 176.600 0.023 0.000 0.948 49 K CA -0.553 55.684 56.287 -0.083 0.000 0.827 49 K CB 2.266 34.697 32.500 -0.114 0.000 1.128 49 K HN 0.451 8.701 8.250 -0.000 0.000 0.429 50 V N 3.687 123.613 119.914 0.020 0.000 2.313 50 V HA 0.189 4.310 4.120 0.001 0.000 0.278 50 V C -0.089 175.952 176.094 -0.090 0.000 1.017 50 V CA -0.983 61.331 62.300 0.024 0.000 0.823 50 V CB 1.455 33.260 31.823 -0.031 0.000 1.010 50 V HN 0.446 8.636 8.190 -0.000 0.000 0.443 51 V N 6.268 126.147 119.914 -0.057 0.000 2.372 51 V HA 0.194 4.314 4.120 0.001 0.000 0.261 51 V C 0.219 176.262 176.094 -0.086 0.000 1.055 51 V CA -0.238 62.015 62.300 -0.079 0.000 0.930 51 V CB 1.188 32.974 31.823 -0.063 0.000 1.031 51 V HN 0.620 8.810 8.190 -0.000 0.000 0.479 52 V N 5.176 125.005 119.914 -0.142 0.000 2.348 52 V HA 0.301 4.421 4.120 0.001 0.000 0.270 52 V C 0.318 176.376 176.094 -0.060 0.000 1.037 52 V CA -0.471 61.749 62.300 -0.132 0.000 0.872 52 V CB 1.326 32.984 31.823 -0.274 0.000 1.002 52 V HN 0.946 9.136 8.190 -0.000 0.000 0.464 53 E N 5.023 125.210 120.200 -0.021 0.000 2.109 53 E HA 0.202 4.552 4.350 0.001 0.000 0.278 53 E C -0.140 176.464 176.600 0.006 0.000 0.954 53 E CA -0.398 55.997 56.400 -0.009 0.000 0.779 53 E CB 0.676 30.373 29.700 -0.005 0.000 1.093 53 E HN 0.766 9.126 8.360 -0.000 0.000 0.401 54 N N 4.901 123.606 118.700 0.008 0.000 2.439 54 N HA 0.064 4.805 4.740 0.001 0.000 0.243 54 N C 0.228 175.736 175.510 -0.003 0.000 1.088 54 N CA -0.165 52.896 53.050 0.018 0.000 0.940 54 N CB 0.467 38.974 38.487 0.033 0.000 1.180 54 N HN 0.435 8.815 8.380 -0.000 0.000 0.505 55 K N 1.115 121.502 120.400 -0.022 0.000 2.374 55 K HA 0.032 4.352 4.320 0.001 0.000 0.196 55 K C 0.565 177.123 176.600 -0.070 0.000 1.023 55 K CA -0.169 56.090 56.287 -0.047 0.000 1.103 55 K CB 0.458 32.920 32.500 -0.063 0.000 0.848 55 K HN 0.340 8.590 8.250 -0.000 0.000 0.528 56 S N 2.007 117.671 115.700 -0.060 0.000 2.579 56 S HA 0.085 4.556 4.470 0.001 0.000 0.275 56 S C -1.520 173.064 174.600 -0.025 0.000 1.345 56 S CA -1.327 56.833 58.200 -0.068 0.000 1.031 56 S CB 0.659 63.831 63.200 -0.047 0.000 0.892 56 S HN 0.042 8.352 8.310 -0.000 0.000 0.529 57 P HA 0.131 4.551 4.420 -0.000 0.000 0.237 57 P C 0.275 177.589 177.300 0.022 0.000 1.178 57 P CA 0.524 63.626 63.100 0.004 0.000 0.766 57 P CB -0.421 31.286 31.700 0.012 0.000 0.876 58 I N -5.374 115.219 120.570 0.038 0.000 3.239 58 I HA 0.503 4.674 4.170 0.001 0.000 0.314 58 I C -0.448 175.729 176.117 0.099 0.000 1.126 58 I CA -1.487 59.853 61.300 0.067 0.000 0.973 58 I CB 1.777 39.827 38.000 0.084 0.000 1.252 58 I HN -0.440 7.770 8.210 -0.000 0.000 0.463 59 S N 1.777 117.545 115.700 0.112 0.000 2.558 59 S HA 0.167 4.638 4.470 0.001 0.000 0.288 59 S C -0.284 174.431 174.600 0.192 0.000 1.318 59 S CA -0.232 58.035 58.200 0.111 0.000 1.056 59 S CB -0.056 63.189 63.200 0.074 0.000 0.853 59 S HN 0.468 8.778 8.310 -0.000 0.000 0.505 60 E N 0.753 121.050 120.200 0.162 0.000 2.288 60 E HA 0.541 4.891 4.350 0.001 0.000 0.268 60 E C 0.123 176.797 176.600 0.124 0.000 0.885 60 E CA -0.604 55.939 56.400 0.238 0.000 0.767 60 E CB 2.029 31.891 29.700 0.270 0.000 1.220 60 E HN 0.669 9.029 8.360 -0.000 0.000 0.427 61 G N 0.575 109.411 108.800 0.060 0.000 2.410 61 G HA2 0.598 4.559 3.960 0.001 0.000 0.330 61 G HA3 0.598 4.559 3.960 0.001 0.000 0.330 61 G C -1.370 173.510 174.900 -0.033 0.000 1.142 61 G CA -0.429 44.621 45.100 -0.083 0.000 0.902 61 G HN 0.311 8.601 8.290 -0.000 0.000 0.491 62 F N 1.366 121.175 119.950 -0.234 0.000 2.941 62 F HA 0.536 5.063 4.527 0.001 0.000 0.359 62 F C -0.374 175.252 175.800 -0.290 0.000 1.231 62 F CA -0.539 57.337 58.000 -0.206 0.000 1.089 62 F CB 1.509 40.461 39.000 -0.079 0.000 1.407 62 F HN 0.423 8.723 8.300 -0.000 0.000 0.538 63 S N 6.376 121.680 115.700 -0.660 0.000 2.542 63 S HA 0.750 5.220 4.470 0.001 0.000 0.293 63 S C -0.802 173.575 174.600 -0.373 0.000 1.089 63 S CA -0.650 57.205 58.200 -0.575 0.000 0.961 63 S CB 2.044 64.602 63.200 -1.071 0.000 1.062 63 S HN 0.497 8.807 8.310 -0.000 0.000 0.483 64 I N 2.369 122.858 120.570 -0.135 0.000 2.595 64 I HA 0.192 4.362 4.170 0.001 0.000 0.276 64 I C -0.359 175.753 176.117 -0.009 0.000 1.109 64 I CA -0.509 60.784 61.300 -0.013 0.000 1.084 64 I CB 1.579 39.520 38.000 -0.098 0.000 1.206 64 I HN 0.441 8.651 8.210 -0.000 0.000 0.486 65 D N 3.895 124.365 120.400 0.117 0.000 2.133 65 D HA -0.237 4.403 4.640 0.001 0.000 0.192 65 D C 2.237 178.445 176.300 -0.152 0.000 1.001 65 D CA 1.930 55.954 54.000 0.040 0.000 0.844 65 D CB 0.111 40.973 40.800 0.103 0.000 0.944 65 D HN 0.646 9.016 8.370 -0.000 0.000 0.447 66 A N -0.380 122.254 122.820 -0.311 0.000 2.032 66 A HA -0.158 4.162 4.320 0.001 0.000 0.221 66 A C 1.372 178.317 177.584 -1.065 0.000 1.165 66 A CA 1.084 52.664 52.037 -0.761 0.000 0.645 66 A CB -0.656 17.536 19.000 -1.346 0.000 0.807 66 A HN 0.288 8.438 8.150 -0.000 0.000 0.453 67 F N -1.234 118.506 119.950 -0.350 0.000 2.735 67 F HA 0.423 4.951 4.527 0.001 0.000 0.304 67 F C 1.499 177.168 175.800 -0.218 0.000 1.119 67 F CA 0.202 58.017 58.000 -0.309 0.000 1.280 67 F CB 0.236 38.926 39.000 -0.516 0.000 0.994 67 F HN 0.247 8.547 8.300 -0.000 0.000 0.520 68 G N 1.227 109.977 108.800 -0.082 0.000 2.249 68 G HA2 -0.267 3.693 3.960 0.001 0.000 0.273 68 G HA3 -0.267 3.693 3.960 0.001 0.000 0.273 68 G C -0.180 174.699 174.900 -0.035 0.000 1.036 68 G CA 0.156 45.232 45.100 -0.040 0.000 0.824 68 G HN 0.202 8.492 8.290 -0.000 0.000 0.504 69 V N 0.284 120.154 119.914 -0.074 0.000 2.364 69 V HA 0.591 4.712 4.120 0.001 0.000 0.272 69 V C 0.441 176.497 176.094 -0.064 0.000 1.036 69 V CA 0.152 62.418 62.300 -0.057 0.000 0.880 69 V CB 1.689 33.451 31.823 -0.102 0.000 0.991 69 V HN 0.499 8.689 8.190 -0.000 0.000 0.460 70 Q N 3.933 123.702 119.800 -0.052 0.000 3.258 70 Q HA 0.310 4.650 4.340 0.001 0.000 0.214 70 Q C -1.036 174.922 176.000 -0.070 0.000 0.873 70 Q CA -0.339 55.395 55.803 -0.115 0.000 0.752 70 Q CB 1.089 29.757 28.738 -0.116 0.000 1.396 70 Q HN 0.731 9.001 8.270 -0.000 0.000 0.463 71 E N 1.044 121.225 120.200 -0.032 0.000 2.235 71 E HA 0.535 4.886 4.350 0.001 0.000 0.265 71 E C -0.922 175.667 176.600 -0.020 0.000 0.940 71 E CA -0.842 55.555 56.400 -0.005 0.000 0.819 71 E CB 2.626 32.345 29.700 0.033 0.000 1.206 71 E HN 0.268 8.628 8.360 -0.000 0.000 0.409 72 V N 2.712 122.616 119.914 -0.016 0.000 2.483 72 V HA 0.338 4.459 4.120 0.001 0.000 0.297 72 V C -0.552 175.547 176.094 0.008 0.000 1.027 72 V CA -0.698 61.595 62.300 -0.012 0.000 0.855 72 V CB 1.342 33.149 31.823 -0.027 0.000 0.995 72 V HN 0.451 8.641 8.190 -0.000 0.000 0.424 73 I N 4.923 125.510 120.570 0.030 0.000 2.339 73 I HA 0.403 4.573 4.170 0.001 0.000 0.290 73 I C 0.475 176.612 176.117 0.034 0.000 0.994 73 I CA -0.323 60.991 61.300 0.024 0.000 1.191 73 I CB 1.265 39.281 38.000 0.026 0.000 1.343 73 I HN 0.460 8.670 8.210 -0.000 0.000 0.458 74 K N 3.908 124.321 120.400 0.021 0.000 2.380 74 K HA 0.485 4.805 4.320 0.001 0.000 0.267 74 K C 0.252 176.868 176.600 0.026 0.000 0.990 74 K CA -0.507 55.795 56.287 0.024 0.000 0.946 74 K CB 0.394 32.903 32.500 0.014 0.000 0.937 74 K HN 0.727 8.977 8.250 -0.000 0.000 0.491 75 A N 1.288 124.125 122.820 0.030 0.000 2.546 75 A HA 0.310 4.630 4.320 0.001 0.000 0.243 75 A C 1.322 178.912 177.584 0.010 0.000 1.063 75 A CA 0.774 52.825 52.037 0.023 0.000 0.757 75 A CB -0.877 18.136 19.000 0.022 0.000 0.991 75 A HN 0.930 9.080 8.150 -0.000 0.000 0.503 76 G N 1.084 109.887 108.800 0.004 0.000 2.205 76 G HA2 -0.266 3.694 3.960 0.001 0.000 0.261 76 G HA3 -0.266 3.694 3.960 0.001 0.000 0.261 76 G C 0.309 175.208 174.900 -0.002 0.000 0.980 76 G CA 0.678 45.777 45.100 -0.002 0.000 0.632 76 G HN 1.108 9.398 8.290 -0.000 0.000 0.533 77 E N 0.512 120.712 120.200 0.001 0.000 2.318 77 E HA 0.574 4.925 4.350 0.001 0.000 0.265 77 E C -0.592 176.003 176.600 -0.008 0.000 1.069 77 E CA -0.046 56.352 56.400 -0.003 0.000 0.893 77 E CB 0.721 30.421 29.700 -0.000 0.000 1.076 77 E HN 0.091 8.451 8.360 -0.000 0.000 0.414 78 T N 3.274 117.819 114.554 -0.014 0.000 2.812 78 T HA 0.348 4.698 4.350 0.001 0.000 0.282 78 T C -0.855 173.826 174.700 -0.032 0.000 0.990 78 T CA -0.630 61.456 62.100 -0.024 0.000 0.960 78 T CB 1.092 69.947 68.868 -0.022 0.000 0.948 78 T HN 0.351 8.591 8.240 -0.000 0.000 0.438 79 K N 2.286 122.656 120.400 -0.050 0.000 2.443 79 K HA 0.522 4.842 4.320 0.001 0.000 0.252 79 K C -0.943 175.606 176.600 -0.086 0.000 0.933 79 K CA -0.541 55.711 56.287 -0.057 0.000 0.792 79 K CB 1.485 33.953 32.500 -0.054 0.000 1.185 79 K HN 0.469 8.719 8.250 -0.000 0.000 0.425 80 T N 4.864 119.379 114.554 -0.065 0.000 2.743 80 T HA 0.362 4.713 4.350 0.001 0.000 0.293 80 T C 0.045 174.709 174.700 -0.060 0.000 0.945 80 T CA -0.330 61.728 62.100 -0.071 0.000 1.030 80 T CB 0.084 68.923 68.868 -0.049 0.000 0.912 80 T HN 0.401 8.641 8.240 -0.000 0.000 0.483 81 I N 2.820 123.340 120.570 -0.083 0.000 2.336 81 I HA 0.454 4.624 4.170 0.001 0.000 0.292 81 I C 0.380 176.552 176.117 0.092 0.000 0.991 81 I CA -0.395 60.898 61.300 -0.011 0.000 1.227 81 I CB 1.526 39.454 38.000 -0.120 0.000 1.366 81 I HN 0.492 8.702 8.210 -0.000 0.000 0.466 82 S N 6.680 122.468 115.700 0.147 0.000 2.536 82 S HA 0.892 5.363 4.470 0.001 0.000 0.287 82 S C -0.972 173.769 174.600 0.234 0.000 1.101 82 S CA -0.433 57.821 58.200 0.091 0.000 0.950 82 S CB 1.195 64.394 63.200 -0.002 0.000 1.056 82 S HN 0.470 8.780 8.310 -0.000 0.000 0.481 83 F N -0.561 119.370 119.950 -0.031 0.000 2.807 83 F HA 0.588 5.115 4.527 0.001 0.000 0.316 83 F C -0.971 174.771 175.800 -0.097 0.000 1.162 83 F CA -0.942 57.033 58.000 -0.043 0.000 0.910 83 F CB 0.841 39.819 39.000 -0.037 0.000 1.314 83 F HN 0.305 8.605 8.300 -0.000 0.000 0.454 84 T N 1.754 116.320 114.554 0.020 0.000 2.749 84 T HA 0.637 4.987 4.350 0.001 0.000 0.287 84 T C 0.088 174.741 174.700 -0.078 0.000 0.970 84 T CA -0.103 61.943 62.100 -0.090 0.000 0.980 84 T CB 1.219 70.094 68.868 0.012 0.000 0.924 84 T HN 0.922 9.162 8.240 -0.000 0.000 0.456 85 A N 3.482 126.143 122.820 -0.266 0.000 2.990 85 A HA 0.226 4.547 4.320 0.001 0.000 0.282 85 A C 1.372 178.986 177.584 0.050 0.000 1.688 85 A CA -0.648 51.176 52.037 -0.354 0.000 1.391 85 A CB -0.402 18.439 19.000 -0.265 0.000 1.112 85 A HN 0.849 8.999 8.150 -0.000 0.000 0.588 86 D N 0.798 121.358 120.400 0.265 0.000 2.340 86 D HA 0.002 4.642 4.640 0.001 0.000 0.220 86 D C 0.118 176.585 176.300 0.278 0.000 1.039 86 D CA 0.624 54.770 54.000 0.242 0.000 0.866 86 D CB 0.190 41.111 40.800 0.203 0.000 0.913 86 D HN 0.472 8.842 8.370 -0.000 0.000 0.523 87 K N 0.304 120.963 120.400 0.432 0.000 2.471 87 K HA 0.633 4.953 4.320 0.001 0.000 0.252 87 K C -0.852 176.040 176.600 0.487 0.000 0.938 87 K CA -0.834 55.659 56.287 0.344 0.000 0.796 87 K CB 2.647 35.252 32.500 0.174 0.000 1.161 87 K HN 0.017 8.267 8.250 -0.000 0.000 0.425 88 A N 1.903 124.932 122.820 0.349 0.000 2.371 88 A HA 0.802 5.123 4.320 0.001 0.000 0.257 88 A C 0.444 178.225 177.584 0.328 0.000 1.089 88 A CA 0.655 52.884 52.037 0.320 0.000 0.794 88 A CB 0.465 19.569 19.000 0.173 0.000 1.029 88 A HN 0.880 9.030 8.150 -0.000 0.000 0.488 89 G N -1.105 107.793 108.800 0.163 0.000 2.352 89 G HA2 0.597 4.558 3.960 0.001 0.000 0.283 89 G HA3 0.597 4.558 3.960 0.001 0.000 0.283 89 G C -0.819 173.737 174.900 -0.575 0.000 1.308 89 G CA 0.028 44.953 45.100 -0.291 0.000 0.892 89 G HN 2.049 10.339 8.290 -0.000 0.000 0.504 90 A N -0.448 121.817 122.820 -0.925 0.000 2.335 90 A HA 0.873 5.193 4.320 0.001 0.000 0.304 90 A C -1.293 175.778 177.584 -0.856 0.000 1.118 90 A CA -0.501 51.176 52.037 -0.601 0.000 0.757 90 A CB 0.524 19.348 19.000 -0.292 0.000 1.188 90 A HN 1.126 9.276 8.150 -0.000 0.000 0.460 91 F N 0.940 120.925 119.950 0.059 0.000 2.529 91 F HA 0.421 4.948 4.527 0.001 0.000 0.320 91 F C 0.721 176.535 175.800 0.023 0.000 1.118 91 F CA -0.539 57.484 58.000 0.039 0.000 0.915 91 F CB 2.285 41.346 39.000 0.103 0.000 1.161 91 F HN 0.418 8.718 8.300 -0.000 0.000 0.445 92 T N 4.412 119.043 114.554 0.128 0.000 2.853 92 T HA 0.302 4.653 4.350 0.001 0.000 0.298 92 T C 0.204 174.994 174.700 0.151 0.000 0.978 92 T CA 0.115 62.255 62.100 0.066 0.000 1.152 92 T CB 0.044 68.873 68.868 -0.065 0.000 0.914 92 T HN 0.326 8.566 8.240 -0.000 0.000 0.539 93 I N 5.735 126.343 120.570 0.063 0.000 2.304 93 I HA 0.436 4.606 4.170 0.001 0.000 0.291 93 I C -0.035 176.071 176.117 -0.018 0.000 1.018 93 I CA -0.607 60.629 61.300 -0.108 0.000 1.260 93 I CB 0.557 38.405 38.000 -0.254 0.000 1.390 93 I HN 0.669 8.879 8.210 -0.000 0.000 0.475 94 W N 5.980 127.055 121.300 -0.374 0.000 3.047 94 W HA 0.476 5.136 4.660 0.000 0.000 0.341 94 W C -1.628 174.671 176.519 -0.367 0.000 1.225 94 W CA -2.079 55.075 57.345 -0.319 0.000 1.150 94 W CB 0.691 30.030 29.460 -0.201 0.000 1.470 94 W HN 0.442 8.622 8.180 -0.000 0.000 0.578 95 C N 4.849 123.921 119.300 -0.381 0.000 2.255 95 C HA 0.223 4.684 4.460 0.001 0.000 0.326 95 C C 1.602 176.337 174.990 -0.424 0.000 1.258 95 C CA -0.240 58.454 59.018 -0.540 0.000 1.676 95 C CB 0.107 27.423 27.740 -0.707 0.000 2.314 95 C HN 0.639 8.869 8.230 -0.000 0.000 0.509 96 Q N 4.804 124.152 119.800 -0.753 0.000 2.451 96 Q HA -0.007 4.333 4.340 0.001 0.000 0.206 96 Q C 0.992 176.839 176.000 -0.255 0.000 0.947 96 Q CA 1.233 56.653 55.803 -0.639 0.000 0.937 96 Q CB -0.094 28.162 28.738 -0.802 0.000 1.025 96 Q HN 0.918 9.188 8.270 -0.000 0.000 0.511 97 L N -0.356 120.656 121.223 -0.353 0.000 2.298 97 L HA 0.160 4.501 4.340 0.001 0.000 0.209 97 L C 0.385 177.003 176.870 -0.421 0.000 1.084 97 L CA 0.491 55.057 54.840 -0.457 0.000 0.816 97 L CB 0.003 41.603 42.059 -0.766 0.000 0.967 97 L HN 0.216 8.446 8.230 -0.000 0.000 0.460 98 H N -1.831 117.301 119.070 0.104 0.000 2.834 98 H HA 0.370 4.927 4.556 0.001 0.000 0.369 98 H C -2.376 173.046 175.328 0.156 0.000 1.174 98 H CA -2.323 53.813 56.048 0.147 0.000 1.165 98 H CB 0.621 30.510 29.762 0.212 0.000 1.820 98 H HN -0.242 8.038 8.280 -0.000 0.000 0.558 99 P HA -0.041 4.379 4.420 -0.000 0.000 0.262 99 P C 0.306 177.728 177.300 0.203 0.000 1.182 99 P CA 0.062 63.279 63.100 0.195 0.000 0.761 99 P CB 0.786 32.582 31.700 0.161 0.000 0.795 100 K N 2.511 123.004 120.400 0.156 0.000 2.280 100 K HA -0.128 4.192 4.320 0.001 0.000 0.202 100 K C 1.139 177.812 176.600 0.122 0.000 1.047 100 K CA 1.165 57.534 56.287 0.137 0.000 0.942 100 K CB -0.225 32.320 32.500 0.074 0.000 0.739 100 K HN 0.559 8.809 8.250 -0.000 0.000 0.457 101 N N 0.412 119.177 118.700 0.109 0.000 2.322 101 N HA -0.038 4.703 4.740 0.001 0.000 0.194 101 N C 1.076 176.655 175.510 0.114 0.000 1.126 101 N CA 0.304 53.409 53.050 0.092 0.000 0.845 101 N CB 0.242 38.767 38.487 0.064 0.000 0.976 101 N HN 0.051 8.431 8.380 -0.000 0.000 0.475 102 I N 0.226 120.892 120.570 0.159 0.000 3.132 102 I HA 0.068 4.238 4.170 0.001 0.000 0.255 102 I C 0.463 176.688 176.117 0.180 0.000 1.118 102 I CA 0.407 61.811 61.300 0.174 0.000 1.463 102 I CB -1.033 37.103 38.000 0.227 0.000 1.356 102 I HN 0.216 8.426 8.210 -0.000 0.000 0.463 103 H N 3.166 122.313 119.070 0.129 0.000 2.787 103 H HA 0.390 4.946 4.556 0.001 0.000 0.275 103 H C -0.193 175.203 175.328 0.113 0.000 1.183 103 H CA -0.496 55.626 56.048 0.124 0.000 1.290 103 H CB 0.174 30.062 29.762 0.210 0.000 1.438 103 H HN 0.048 8.328 8.280 -0.000 0.000 0.487 104 L N 6.834 128.236 121.223 0.298 0.000 2.490 104 L HA 0.112 4.452 4.340 0.001 0.000 0.274 104 L C -1.955 175.019 176.870 0.174 0.000 1.201 104 L CA -1.769 53.181 54.840 0.184 0.000 0.869 104 L CB 0.263 42.391 42.059 0.114 0.000 1.123 104 L HN 0.578 8.808 8.230 -0.000 0.000 0.484 105 P HA 0.305 4.725 4.420 -0.000 0.000 0.276 105 P C -0.189 177.141 177.300 0.049 0.000 1.252 105 P CA -0.323 62.816 63.100 0.064 0.000 0.802 105 P CB 1.084 32.815 31.700 0.051 0.000 1.035 106 G N -0.743 108.073 108.800 0.026 0.000 3.262 106 G HA2 0.707 4.667 3.960 0.001 0.000 0.229 106 G HA3 0.707 4.667 3.960 0.001 0.000 0.229 106 G C -1.448 173.461 174.900 0.016 0.000 1.280 106 G CA -0.555 44.560 45.100 0.025 0.000 0.951 106 G HN 0.427 8.717 8.290 -0.000 0.000 0.589 107 T N -0.120 114.447 114.554 0.022 0.000 2.956 107 T HA 0.458 4.809 4.350 0.001 0.000 0.312 107 T C -1.550 173.187 174.700 0.062 0.000 1.151 107 T CA -0.316 61.806 62.100 0.038 0.000 1.024 107 T CB 1.928 70.806 68.868 0.015 0.000 1.140 107 T HN 0.572 8.812 8.240 -0.000 0.000 0.473 108 L N 3.429 124.736 121.223 0.140 0.000 2.280 108 L HA 0.586 4.926 4.340 0.001 0.000 0.287 108 L C -0.827 176.194 176.870 0.250 0.000 1.023 108 L CA -0.275 54.683 54.840 0.197 0.000 0.819 108 L CB 0.649 42.898 42.059 0.316 0.000 1.212 108 L HN 0.498 8.728 8.230 -0.000 0.000 0.420 109 N N 4.571 123.362 118.700 0.151 0.000 2.408 109 N HA 0.410 5.150 4.740 0.001 0.000 0.280 109 N C -1.331 174.287 175.510 0.180 0.000 1.002 109 N CA -0.375 52.751 53.050 0.127 0.000 0.907 109 N CB 2.518 41.036 38.487 0.051 0.000 1.161 109 N HN 0.368 8.748 8.380 -0.000 0.000 0.488 110 V N 2.926 122.995 119.914 0.259 0.000 2.313 110 V HA 0.258 4.378 4.120 0.001 0.000 0.278 110 V C 0.540 176.741 176.094 0.179 0.000 1.017 110 V CA -0.821 61.635 62.300 0.260 0.000 0.823 110 V CB 1.215 33.301 31.823 0.438 0.000 1.010 110 V HN 0.424 8.614 8.190 -0.000 0.000 0.443 111 V N 1.725 121.713 119.914 0.122 0.000 2.966 111 V HA 0.690 4.810 4.120 0.001 0.000 0.317 111 V C 0.385 176.530 176.094 0.086 0.000 1.070 111 V CA -0.754 61.599 62.300 0.088 0.000 1.008 111 V CB 1.594 33.456 31.823 0.065 0.000 1.070 111 V HN 0.652 8.842 8.190 -0.000 0.000 0.457 112 E N 0.000 120.241 120.200 0.069 0.000 2.725 112 E HA 0.000 4.350 4.350 0.001 0.000 0.291 112 E CA 0.000 56.437 56.400 0.062 0.000 0.976 112 E CB 0.000 29.730 29.700 0.050 0.000 0.812 112 E HN 0.000 8.360 8.360 -0.000 0.000 0.440