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 1p94_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLEKAHTSV KKMTFGENRD LERVVTAPVS SGKIKRVNVN FDEEKHTRFK DATA SEQUENCE AACARKGTSI TDVVNQLVDN WLKENE 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 4.396 4.480 -0.140 0.000 0.000 1 M C 0.000 176.230 176.300 -0.116 0.000 0.000 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.000 1 M CB 0.000 32.567 32.600 -0.055 0.000 0.000 2 S N 1.939 117.587 115.700 -0.086 0.000 2.423 2 S HA -0.234 4.202 4.470 -0.057 0.000 0.238 2 S C 0.284 174.826 174.600 -0.098 0.000 1.028 2 S CA 2.108 60.265 58.200 -0.071 0.000 1.000 2 S CB -0.435 62.736 63.200 -0.048 0.000 0.797 2 S HN -0.163 8.105 8.310 -0.069 0.000 0.487 3 L N -1.739 119.387 121.223 -0.162 0.000 2.862 3 L HA 0.166 4.434 4.340 -0.119 0.000 0.240 3 L C -0.332 176.346 176.870 -0.320 0.000 1.283 3 L CA -0.054 54.654 54.840 -0.220 0.000 1.117 3 L CB -1.377 40.522 42.059 -0.267 0.000 1.444 3 L HN -0.549 7.541 8.230 -0.174 0.036 0.456 4 E N -3.659 116.429 120.200 -0.188 0.000 4.570 4 E HA -0.476 3.814 4.350 -0.085 0.008 0.259 4 E C -0.053 176.453 176.600 -0.157 0.000 0.782 4 E CA 2.079 58.402 56.400 -0.129 0.000 1.422 4 E CB -2.203 27.460 29.700 -0.062 0.000 1.734 4 E HN 0.626 8.744 8.360 -0.138 0.160 0.390 5 K N -6.098 114.072 120.400 -0.384 0.000 3.596 5 K HA -0.473 3.514 4.320 -0.554 0.000 0.295 5 K C 0.299 176.984 176.600 0.141 0.000 1.230 5 K CA 1.714 57.857 56.287 -0.240 0.000 1.029 5 K CB -1.650 30.807 32.500 -0.071 0.000 1.303 5 K HN 0.343 8.020 8.250 -0.668 0.173 0.442 6 A N -3.345 119.532 122.820 0.095 0.000 2.275 6 A HA 0.032 4.436 4.320 0.141 0.000 0.212 6 A C 1.547 179.264 177.584 0.222 0.000 1.201 6 A CA 1.194 53.315 52.037 0.140 0.000 0.843 6 A CB -0.413 18.622 19.000 0.058 0.000 0.873 6 A HN 0.152 8.093 8.150 -0.019 0.198 0.492 7 H N -1.542 117.533 119.070 0.008 0.000 2.421 7 H HA -0.184 4.438 4.556 0.005 -0.063 0.298 7 H C 1.078 176.413 175.328 0.013 0.000 1.087 7 H CA 1.071 57.123 56.048 0.008 0.000 1.330 7 H CB -2.033 27.733 29.762 0.007 0.000 1.388 7 H HN -0.203 8.232 8.280 0.385 0.075 0.526 8 T N -4.457 110.083 114.554 -0.023 0.000 2.995 8 T HA -0.169 4.023 4.350 -0.263 0.000 0.269 8 T C -0.075 174.624 174.700 -0.002 0.000 1.091 8 T CA 1.593 63.603 62.100 -0.151 0.000 1.128 8 T CB -0.212 68.588 68.868 -0.114 0.000 0.891 8 T HN -0.675 7.862 8.240 0.534 0.023 0.492 9 S N -0.663 115.074 115.700 0.061 0.000 3.549 9 S HA -0.442 4.093 4.470 0.058 -0.029 0.366 9 S C -1.104 173.532 174.600 0.060 0.000 1.012 9 S CA 1.094 59.326 58.200 0.054 0.000 1.141 9 S CB -2.134 61.086 63.200 0.033 0.000 0.910 9 S HN 0.035 8.273 8.310 0.116 0.142 0.471 10 V N -4.329 115.621 119.914 0.060 0.000 6.629 10 V HA -0.438 3.713 4.120 0.052 0.000 0.347 10 V C -1.199 174.924 176.094 0.047 0.000 0.444 10 V CA 0.558 62.893 62.300 0.058 0.000 0.717 10 V CB -1.981 29.886 31.823 0.073 0.000 0.354 10 V HN -0.290 7.937 8.190 0.066 0.002 0.961 11 K N 2.221 122.633 120.400 0.020 0.000 5.728 11 K HA -0.430 3.867 4.320 -0.037 0.000 0.427 11 K C -0.573 176.033 176.600 0.010 0.000 1.056 11 K CA 0.926 57.210 56.287 -0.005 0.000 1.274 11 K CB -0.486 32.015 32.500 0.001 0.000 1.831 11 K HN 0.350 8.612 8.250 0.020 0.000 0.384 12 K N -0.008 120.387 120.400 -0.009 0.000 3.010 12 K HA -0.363 3.963 4.320 0.010 -0.000 0.255 12 K C 0.032 176.696 176.600 0.106 0.000 0.929 12 K CA 0.761 57.063 56.287 0.025 0.000 0.687 12 K CB -1.549 30.958 32.500 0.013 0.000 1.304 12 K HN 0.364 8.530 8.250 -0.053 0.052 0.479 13 M N -3.014 116.661 119.600 0.125 0.000 3.923 13 M HA -0.422 4.412 4.480 0.197 -0.236 0.158 13 M C -0.153 176.336 176.300 0.316 0.000 1.513 13 M CA 1.441 56.897 55.300 0.260 0.000 1.059 13 M CB -1.320 31.458 32.600 0.296 0.000 1.337 13 M HN 0.119 8.290 8.290 0.075 0.164 0.314 14 T N 2.970 117.603 114.554 0.131 0.000 3.252 14 T HA 0.083 4.633 4.350 -0.105 -0.263 0.250 14 T C 0.970 175.598 174.700 -0.120 0.000 1.123 14 T CA 0.138 62.219 62.100 -0.032 0.000 1.006 14 T CB -0.449 68.402 68.868 -0.028 0.000 0.992 14 T HN 0.225 8.534 8.240 0.115 0.000 0.547 15 F N -1.264 118.684 119.950 -0.003 0.000 2.101 15 F HA -0.354 4.173 4.527 0.000 0.000 0.298 15 F C 0.421 176.220 175.800 -0.001 0.000 1.076 15 F CA 0.831 58.830 58.000 -0.001 0.000 1.248 15 F CB -0.676 38.324 39.000 -0.000 0.000 0.999 15 F HN -0.448 7.983 8.300 0.449 0.138 0.488 16 G N -3.212 104.757 108.800 -1.384 0.000 3.977 16 G HA2 -0.153 3.666 3.960 -0.521 0.000 0.224 16 G HA3 -0.153 3.471 3.960 -0.560 0.000 0.224 16 G C -0.846 173.344 174.900 -1.182 0.000 0.978 16 G CA -0.157 44.380 45.100 -0.938 0.000 1.222 16 G HN -0.603 6.324 8.290 -2.237 0.020 0.696 17 E N 0.335 119.698 120.200 -1.395 0.000 2.209 17 E HA -0.288 3.834 4.350 -0.380 0.000 0.196 17 E C -0.502 175.934 176.600 -0.274 0.000 0.993 17 E CA 2.644 58.693 56.400 -0.584 0.000 0.819 17 E CB -0.690 28.884 29.700 -0.209 0.000 0.745 17 E HN -0.034 7.469 8.360 -1.428 0.000 0.477 18 N N -3.359 115.170 118.700 -0.284 0.000 2.333 18 N HA -0.163 4.511 4.740 -0.111 0.000 0.178 18 N C 1.536 176.963 175.510 -0.138 0.000 1.018 18 N CA 1.707 54.662 53.050 -0.158 0.000 0.882 18 N CB -0.628 37.779 38.487 -0.133 0.000 0.984 18 N HN 0.190 8.305 8.380 -0.381 0.036 0.434 19 R N -0.745 119.639 120.500 -0.194 0.000 2.316 19 R HA -0.182 4.107 4.340 -0.085 0.000 0.202 19 R C 1.596 177.852 176.300 -0.074 0.000 1.029 19 R CA 1.758 57.783 56.100 -0.124 0.000 1.018 19 R CB -0.768 29.452 30.300 -0.133 0.000 0.888 19 R HN -0.083 7.875 8.270 -0.299 0.132 0.471 20 D N 0.708 121.058 120.400 -0.082 0.000 2.158 20 D HA -0.316 4.359 4.640 0.059 0.000 0.197 20 D C 1.362 177.665 176.300 0.006 0.000 0.995 20 D CA 3.053 57.055 54.000 0.005 0.000 0.846 20 D CB -0.881 39.932 40.800 0.021 0.000 0.941 20 D HN -0.007 8.135 8.370 -0.149 0.138 0.456 21 L N -2.912 118.301 121.223 -0.016 0.000 1.997 21 L HA -0.360 3.978 4.340 -0.003 0.000 0.216 21 L C 1.066 177.935 176.870 -0.001 0.000 1.074 21 L CA 2.491 57.325 54.840 -0.009 0.000 0.763 21 L CB -0.188 41.860 42.059 -0.019 0.000 0.890 21 L HN -0.744 7.447 8.230 -0.036 0.018 0.434 22 E N -3.322 116.876 120.200 -0.004 0.000 2.282 22 E HA -0.384 3.966 4.350 -0.001 0.000 0.228 22 E C 1.039 177.642 176.600 0.005 0.000 1.314 22 E CA 1.343 57.745 56.400 0.004 0.000 0.716 22 E CB -1.815 27.896 29.700 0.018 0.000 1.167 22 E HN -0.195 8.056 8.360 -0.016 0.099 0.372 23 R N -1.283 119.217 120.500 0.000 0.000 3.385 23 R HA -0.128 4.215 4.340 0.004 0.000 0.236 23 R C -0.015 176.286 176.300 0.001 0.000 1.663 23 R CA -0.547 55.554 56.100 0.001 0.000 1.444 23 R CB -2.698 27.601 30.300 -0.001 0.000 1.218 23 R HN 0.101 8.343 8.270 -0.004 0.026 0.575 24 V N -2.389 117.527 119.914 0.003 0.000 2.867 24 V HA -0.242 3.878 4.120 0.001 0.000 0.260 24 V C 0.059 176.155 176.094 0.004 0.000 1.099 24 V CA 0.569 62.871 62.300 0.003 0.000 1.122 24 V CB -0.399 31.427 31.823 0.005 0.000 0.708 24 V HN -0.318 7.727 8.190 0.004 0.148 0.490 25 V N -5.166 114.751 119.914 0.005 0.000 5.500 25 V HA -0.442 3.682 4.120 0.007 0.000 0.218 25 V C 0.372 176.470 176.094 0.006 0.000 0.706 25 V CA 0.633 62.937 62.300 0.006 0.000 0.574 25 V CB -2.105 29.721 31.823 0.005 0.000 0.227 25 V HN -0.725 7.394 8.190 0.005 0.074 0.528 26 T N -1.829 112.728 114.554 0.006 0.000 2.755 26 T HA -0.390 3.964 4.350 0.006 0.000 0.266 26 T C 0.465 175.169 174.700 0.006 0.000 1.041 26 T CA 1.796 63.900 62.100 0.006 0.000 1.147 26 T CB -0.260 68.613 68.868 0.007 0.000 0.847 26 T HN -0.114 8.134 8.240 0.007 -0.004 0.478 27 A N 0.320 123.144 122.820 0.007 0.000 1.860 27 A HA -0.189 4.135 4.320 0.007 0.000 0.246 27 A C -1.871 175.717 177.584 0.007 0.000 1.217 27 A CA -0.600 51.441 52.037 0.007 0.000 0.766 27 A CB -1.350 17.654 19.000 0.006 0.000 1.122 27 A HN -0.197 7.923 8.150 0.007 0.034 0.316 28 P HA -0.239 4.185 4.420 0.007 0.000 0.148 28 P C -0.030 177.274 177.300 0.007 0.000 0.756 28 P CA 0.295 63.399 63.100 0.007 0.000 1.236 28 P CB -0.506 31.198 31.700 0.007 0.000 1.438 29 V N -3.419 116.499 119.914 0.007 0.000 3.041 29 V HA -0.269 3.856 4.120 0.008 0.000 0.260 29 V C 0.813 176.913 176.094 0.009 0.000 1.105 29 V CA 2.262 64.566 62.300 0.008 0.000 1.125 29 V CB -0.537 31.290 31.823 0.007 0.000 0.730 29 V HN -0.706 7.489 8.190 0.007 -0.000 0.479 30 S N -0.839 114.866 115.700 0.008 0.000 2.446 30 S HA -0.263 4.213 4.470 0.010 0.000 0.225 30 S C 1.256 175.862 174.600 0.010 0.000 1.016 30 S CA 2.587 60.792 58.200 0.009 0.000 0.943 30 S CB -0.281 62.924 63.200 0.008 0.000 0.786 30 S HN 0.235 8.500 8.310 0.008 0.050 0.508 31 S N 2.216 117.921 115.700 0.009 0.000 2.359 31 S HA -0.247 4.228 4.470 0.009 0.000 0.222 31 S C 2.564 177.170 174.600 0.010 0.000 1.038 31 S CA 2.350 60.556 58.200 0.009 0.000 1.051 31 S CB -0.390 62.815 63.200 0.008 0.000 0.944 31 S HN -0.384 7.789 8.310 0.008 0.142 0.433 32 G N 0.433 109.239 108.800 0.011 0.000 2.462 32 G HA2 -0.267 3.701 3.960 0.012 0.000 0.220 32 G HA3 -0.267 3.701 3.960 0.012 0.000 0.220 32 G C 0.318 175.227 174.900 0.015 0.000 1.121 32 G CA 1.331 46.439 45.100 0.012 0.000 0.758 32 G HN -0.326 7.970 8.290 0.010 0.000 0.559 33 K N -2.397 118.011 120.400 0.014 0.000 2.293 33 K HA -0.249 4.082 4.320 0.018 0.000 0.204 33 K C 0.229 176.840 176.600 0.019 0.000 1.045 33 K CA 1.208 57.505 56.287 0.016 0.000 0.933 33 K CB -0.289 32.220 32.500 0.015 0.000 0.736 33 K HN -0.519 7.592 8.250 0.013 0.146 0.463 34 I N -3.996 116.585 120.570 0.017 0.000 2.569 34 I HA 0.212 4.395 4.170 0.022 0.000 0.296 34 I C -1.389 174.739 176.117 0.018 0.000 1.028 34 I CA -0.871 60.441 61.300 0.019 0.000 1.082 34 I CB 1.475 39.485 38.000 0.016 0.000 1.264 34 I HN -0.605 7.561 8.210 0.015 0.053 0.429 35 K N 1.942 122.354 120.400 0.020 0.000 2.444 35 K HA 0.242 4.571 4.320 0.015 0.000 0.252 35 K C -1.387 175.224 176.600 0.018 0.000 0.993 35 K CA -1.084 55.214 56.287 0.018 0.000 0.847 35 K CB 2.440 34.953 32.500 0.021 0.000 1.340 35 K HN 0.122 8.386 8.250 0.024 0.000 0.446 36 R N 1.157 121.665 120.500 0.013 0.000 2.534 36 R HA 0.369 4.719 4.340 0.016 0.000 0.301 36 R C -0.816 175.489 176.300 0.007 0.000 0.961 36 R CA -0.601 55.506 56.100 0.011 0.000 0.871 36 R CB 0.950 31.254 30.300 0.006 0.000 1.170 36 R HN 0.182 8.459 8.270 0.011 0.000 0.446 37 V N 3.618 123.537 119.914 0.008 0.000 2.524 37 V HA 0.052 4.167 4.120 -0.008 0.000 0.297 37 V C -0.906 175.179 176.094 -0.016 0.000 1.035 37 V CA -0.226 62.073 62.300 -0.002 0.000 0.867 37 V CB 1.416 33.243 31.823 0.006 0.000 1.004 37 V HN 0.200 8.399 8.190 0.016 0.000 0.426 38 N N 7.610 126.287 118.700 -0.038 0.000 2.406 38 N HA 0.104 4.804 4.740 -0.068 0.000 0.251 38 N C -0.888 174.550 175.510 -0.120 0.000 1.069 38 N CA -0.019 52.988 53.050 -0.071 0.000 0.947 38 N CB 0.271 38.719 38.487 -0.065 0.000 1.111 38 N HN 0.139 8.499 8.380 -0.033 0.000 0.497 39 V N 3.583 123.374 119.914 -0.205 0.000 2.680 39 V HA 0.200 4.177 4.120 -0.239 0.000 0.309 39 V C -1.297 174.397 176.094 -0.667 0.000 1.052 39 V CA -1.032 61.054 62.300 -0.356 0.000 0.908 39 V CB 2.283 33.931 31.823 -0.290 0.000 1.001 39 V HN 0.037 8.113 8.190 -0.190 0.000 0.431 40 N N 2.862 121.225 118.700 -0.562 0.000 2.443 40 N HA 0.191 4.573 4.740 -0.598 0.000 0.269 40 N C -0.826 174.428 175.510 -0.427 0.000 0.985 40 N CA -0.141 52.604 53.050 -0.508 0.000 0.921 40 N CB 0.790 39.135 38.487 -0.238 0.000 1.195 40 N HN -0.010 8.149 8.380 -0.369 0.000 0.492 41 F N 2.077 122.017 119.950 -0.016 0.000 2.461 41 F HA 0.089 4.590 4.527 -0.044 0.000 0.337 41 F C 0.028 175.815 175.800 -0.022 0.000 1.079 41 F CA -1.745 56.239 58.000 -0.027 0.000 1.032 41 F CB 0.720 39.705 39.000 -0.026 0.000 1.327 41 F HN 0.019 7.989 8.300 -0.550 0.000 0.491 42 D N 0.312 120.829 120.400 0.195 0.000 2.344 42 D HA 0.005 4.685 4.640 0.065 0.000 0.244 42 D C 1.129 177.497 176.300 0.114 0.000 1.134 42 D CA -0.582 53.477 54.000 0.099 0.000 0.930 42 D CB 1.698 42.534 40.800 0.059 0.000 1.175 42 D HN -0.078 8.420 8.370 0.214 0.000 0.437 43 E N 2.119 122.365 120.200 0.076 0.000 2.097 43 E HA -0.423 3.989 4.350 0.104 0.000 0.196 43 E C 1.815 178.487 176.600 0.120 0.000 1.000 43 E CA 4.079 60.534 56.400 0.092 0.000 0.804 43 E CB 0.062 29.795 29.700 0.056 0.000 0.740 43 E HN 0.484 8.874 8.360 0.050 0.000 0.454 44 E N -0.917 119.329 120.200 0.075 0.000 2.106 44 E HA -0.253 4.131 4.350 0.058 0.000 0.192 44 E C 2.301 178.931 176.600 0.050 0.000 0.984 44 E CA 3.169 59.602 56.400 0.054 0.000 0.806 44 E CB -0.215 29.499 29.700 0.024 0.000 0.750 44 E HN -0.648 7.928 8.360 0.058 -0.181 0.458 45 K N -1.558 118.870 120.400 0.046 0.000 2.147 45 K HA -0.294 3.956 4.320 -0.116 0.000 0.205 45 K C 2.291 178.929 176.600 0.062 0.000 1.049 45 K CA 2.954 59.220 56.287 -0.034 0.000 0.936 45 K CB -0.377 32.083 32.500 -0.066 0.000 0.722 45 K HN 0.096 8.268 8.250 0.063 0.116 0.446 46 H N -0.507 118.624 119.070 0.102 0.000 2.333 46 H HA -0.239 4.510 4.556 0.322 0.000 0.302 46 H C 1.797 177.222 175.328 0.162 0.000 1.075 46 H CA 3.810 59.977 56.048 0.198 0.000 1.348 46 H CB 0.652 30.518 29.762 0.173 0.000 1.393 46 H HN -0.233 8.086 8.280 0.281 0.129 0.509 47 T N 1.428 116.066 114.554 0.140 0.000 2.746 47 T HA -0.404 3.962 4.350 0.028 0.000 0.267 47 T C 2.181 176.903 174.700 0.038 0.000 1.039 47 T CA 4.989 67.125 62.100 0.059 0.000 1.142 47 T CB -0.428 68.479 68.868 0.065 0.000 0.866 47 T HN -0.221 8.132 8.240 0.188 0.000 0.444 48 R N 0.511 121.037 120.500 0.044 0.000 2.115 48 R HA -0.238 4.117 4.340 0.025 0.000 0.230 48 R C 2.298 178.654 176.300 0.094 0.000 1.111 48 R CA 3.113 59.232 56.100 0.031 0.000 0.976 48 R CB -0.204 30.087 30.300 -0.016 0.000 0.870 48 R HN -0.076 8.223 8.270 0.048 0.000 0.445 49 F N 1.164 121.060 119.950 -0.090 0.000 2.146 49 F HA -0.205 4.262 4.527 -0.101 0.000 0.298 49 F C 1.825 177.553 175.800 -0.120 0.000 1.096 49 F CA 1.459 59.391 58.000 -0.113 0.000 1.275 49 F CB -0.322 38.606 39.000 -0.121 0.000 1.008 49 F HN -0.351 7.921 8.300 0.157 0.123 0.480 50 K N -1.342 119.064 120.400 0.010 0.000 2.057 50 K HA -0.413 3.825 4.320 -0.138 0.000 0.207 50 K C 2.473 179.053 176.600 -0.033 0.000 1.049 50 K CA 2.948 59.187 56.287 -0.080 0.000 0.931 50 K CB -0.591 31.847 32.500 -0.104 0.000 0.714 50 K HN -0.082 8.173 8.250 0.009 0.000 0.440 51 A N -1.823 120.998 122.820 0.002 0.000 1.930 51 A HA -0.133 4.184 4.320 -0.005 0.000 0.217 51 A C 2.133 179.725 177.584 0.013 0.000 1.175 51 A CA 2.819 54.860 52.037 0.005 0.000 0.627 51 A CB -0.850 18.157 19.000 0.012 0.000 0.815 51 A HN -0.463 7.696 8.150 0.015 0.000 0.443 52 A N -2.010 120.836 122.820 0.043 0.000 1.968 52 A HA -0.190 4.152 4.320 0.036 0.000 0.217 52 A C 1.934 179.528 177.584 0.016 0.000 1.169 52 A CA 2.656 54.726 52.037 0.054 0.000 0.638 52 A CB -0.913 18.163 19.000 0.127 0.000 0.812 52 A HN -0.032 8.079 8.150 0.071 0.082 0.446 53 C N -1.662 117.621 119.300 -0.028 0.000 2.453 53 C HA -0.386 4.018 4.460 -0.094 0.000 0.277 53 C C 1.678 176.635 174.990 -0.055 0.000 1.262 53 C CA 5.280 64.246 59.018 -0.087 0.000 1.718 53 C CB -0.327 27.314 27.740 -0.164 0.000 2.031 53 C HN 0.092 8.189 8.230 -0.020 0.120 0.480 54 A N -1.831 120.964 122.820 -0.041 0.000 1.968 54 A HA -0.259 4.041 4.320 -0.033 0.000 0.217 54 A C 0.984 178.557 177.584 -0.018 0.000 1.169 54 A CA 2.394 54.413 52.037 -0.029 0.000 0.638 54 A CB -0.677 18.308 19.000 -0.025 0.000 0.812 54 A HN -0.213 7.913 8.150 -0.041 0.000 0.446 55 R N -2.933 117.560 120.500 -0.011 0.000 2.075 55 R HA -0.215 4.122 4.340 -0.004 0.000 0.232 55 R C 2.097 178.394 176.300 -0.004 0.000 1.126 55 R CA 2.074 58.171 56.100 -0.004 0.000 0.963 55 R CB 0.349 30.651 30.300 0.003 0.000 0.858 55 R HN -0.436 7.810 8.270 -0.010 0.018 0.435 56 K N -3.794 116.602 120.400 -0.006 0.000 2.400 56 K HA -0.000 4.319 4.320 -0.001 0.000 0.194 56 K C -0.334 176.258 176.600 -0.013 0.000 1.033 56 K CA -0.197 56.087 56.287 -0.005 0.000 1.021 56 K CB 0.892 33.391 32.500 -0.001 0.000 0.808 56 K HN -0.519 7.726 8.250 -0.008 0.000 0.505 57 G N 0.123 108.911 108.800 -0.020 0.000 2.351 57 G HA2 -0.380 3.575 3.960 -0.026 0.000 0.297 57 G HA3 -0.380 3.570 3.960 -0.017 0.000 0.297 57 G C -0.823 174.061 174.900 -0.028 0.000 1.054 57 G CA 0.554 45.641 45.100 -0.023 0.000 1.123 57 G HN -0.451 7.656 8.290 -0.021 0.170 0.512 58 T N -0.327 114.202 114.554 -0.042 0.000 2.816 58 T HA 0.264 4.592 4.350 -0.038 0.000 0.299 58 T C -1.287 173.367 174.700 -0.076 0.000 1.230 58 T CA -1.718 60.353 62.100 -0.049 0.000 1.007 58 T CB 2.128 70.971 68.868 -0.042 0.000 1.289 58 T HN -0.271 7.938 8.240 -0.050 0.000 0.508 59 S N 2.070 117.726 115.700 -0.073 0.000 2.589 59 S HA 0.169 4.586 4.470 -0.088 0.000 0.265 59 S C 0.942 175.448 174.600 -0.157 0.000 1.342 59 S CA -0.384 57.762 58.200 -0.091 0.000 1.005 59 S CB 0.610 63.773 63.200 -0.061 0.000 0.909 59 S HN -0.151 8.126 8.310 -0.055 0.000 0.555 60 I N 1.987 122.445 120.570 -0.186 0.000 2.614 60 I HA -0.178 3.687 4.170 -0.508 0.000 0.258 60 I C 0.994 176.953 176.117 -0.264 0.000 1.189 60 I CA 2.023 63.129 61.300 -0.323 0.000 1.462 60 I CB 0.254 38.108 38.000 -0.243 0.000 1.092 60 I HN 0.473 8.601 8.210 -0.136 0.000 0.442 61 T N -1.120 113.363 114.554 -0.119 0.000 3.014 61 T HA -0.091 4.251 4.350 -0.012 0.000 0.263 61 T C 1.331 176.013 174.700 -0.030 0.000 1.078 61 T CA 3.058 65.132 62.100 -0.043 0.000 1.135 61 T CB -0.402 68.460 68.868 -0.012 0.000 0.895 61 T HN -0.347 7.799 8.240 -0.100 0.035 0.480 62 D N 1.250 121.617 120.400 -0.055 0.000 2.123 62 D HA -0.099 4.539 4.640 -0.004 0.000 0.200 62 D C 1.819 178.109 176.300 -0.016 0.000 0.976 62 D CA 2.560 56.544 54.000 -0.027 0.000 0.831 62 D CB -0.246 40.535 40.800 -0.032 0.000 0.974 62 D HN -0.150 8.061 8.370 -0.081 0.110 0.469 63 V N -3.170 116.701 119.914 -0.071 0.000 2.332 63 V HA -0.537 3.598 4.120 0.025 0.000 0.248 63 V C 1.552 177.723 176.094 0.129 0.000 1.055 63 V CA 3.823 66.117 62.300 -0.009 0.000 1.038 63 V CB -0.723 31.016 31.823 -0.141 0.000 0.651 63 V HN -0.554 7.550 8.190 -0.143 0.000 0.450 64 V N 0.418 120.419 119.914 0.144 0.000 2.407 64 V HA -0.470 3.853 4.120 0.339 0.000 0.248 64 V C 2.018 178.193 176.094 0.134 0.000 1.055 64 V CA 3.685 66.131 62.300 0.243 0.000 1.049 64 V CB -1.202 30.783 31.823 0.270 0.000 0.662 64 V HN -0.545 7.645 8.190 0.010 0.006 0.455 65 N N -2.465 116.289 118.700 0.090 0.000 2.453 65 N HA -0.236 4.551 4.740 0.079 0.000 0.183 65 N C 2.034 177.588 175.510 0.074 0.000 1.041 65 N CA 2.512 55.605 53.050 0.073 0.000 0.900 65 N CB 0.055 38.573 38.487 0.051 0.000 0.961 65 N HN -0.501 7.814 8.380 0.070 0.108 0.443 66 Q N -0.560 119.285 119.800 0.076 0.000 2.089 66 Q HA -0.190 4.188 4.340 0.064 0.000 0.195 66 Q C 2.166 178.217 176.000 0.086 0.000 0.963 66 Q CA 3.021 58.867 55.803 0.072 0.000 0.834 66 Q CB 0.528 29.303 28.738 0.062 0.000 0.906 66 Q HN -0.502 7.627 8.270 0.081 0.189 0.452 67 L N -2.234 119.044 121.223 0.091 0.000 2.131 67 L HA -0.272 4.115 4.340 0.078 0.000 0.210 67 L C 2.349 179.288 176.870 0.116 0.000 1.092 67 L CA 3.359 58.245 54.840 0.078 0.000 0.759 67 L CB -0.843 41.227 42.059 0.020 0.000 0.903 67 L HN -0.173 8.121 8.230 0.106 0.000 0.435 68 V N -1.880 118.100 119.914 0.110 0.000 2.667 68 V HA -0.421 3.802 4.120 0.172 0.000 0.252 68 V C 2.041 178.261 176.094 0.209 0.000 1.065 68 V CA 3.696 66.089 62.300 0.156 0.000 1.083 68 V CB -1.234 30.654 31.823 0.109 0.000 0.692 68 V HN -0.434 7.796 8.190 0.095 0.016 0.468 69 D N -0.361 120.124 120.400 0.141 0.000 2.234 69 D HA -0.165 4.543 4.640 0.113 0.000 0.205 69 D C 1.810 178.176 176.300 0.109 0.000 0.962 69 D CA 3.131 57.198 54.000 0.112 0.000 0.855 69 D CB 0.098 40.943 40.800 0.076 0.000 0.951 69 D HN -0.572 7.718 8.370 0.117 0.150 0.500 70 N N -1.175 117.601 118.700 0.127 0.000 2.422 70 N HA -0.106 4.675 4.740 0.068 0.000 0.181 70 N C 0.440 176.041 175.510 0.152 0.000 1.080 70 N CA 1.295 54.410 53.050 0.108 0.000 0.893 70 N CB 0.487 39.029 38.487 0.093 0.000 0.973 70 N HN -0.157 8.172 8.380 0.135 0.131 0.456 71 W N -1.594 119.710 121.300 0.005 0.000 2.777 71 W HA 0.118 4.779 4.660 0.001 0.000 0.260 71 W C 0.845 177.368 176.519 0.007 0.000 1.194 71 W CA 1.761 59.108 57.345 0.004 0.000 1.447 71 W CB 1.404 30.867 29.460 0.004 0.000 1.009 71 W HN -0.654 7.548 8.180 0.330 0.176 0.613 72 L N -0.565 120.794 121.223 0.228 0.000 2.109 72 L HA -0.302 3.965 4.340 -0.122 0.000 0.207 72 L C 0.997 177.808 176.870 -0.097 0.000 1.086 72 L CA 3.322 58.193 54.840 0.051 0.000 0.760 72 L CB 0.337 42.519 42.059 0.204 0.000 0.910 72 L HN 0.048 8.384 8.230 0.356 0.107 0.437 73 K N -2.875 117.500 120.400 -0.043 0.000 2.404 73 K HA -0.072 4.211 4.320 -0.062 0.000 0.194 73 K C 0.335 176.881 176.600 -0.089 0.000 1.023 73 K CA 1.706 57.960 56.287 -0.055 0.000 1.094 73 K CB 0.077 32.570 32.500 -0.012 0.000 0.841 73 K HN -0.820 7.440 8.250 0.016 0.000 0.523 74 E N -1.352 118.766 120.200 -0.137 0.000 2.280 74 E HA 0.007 4.297 4.350 -0.100 0.000 0.197 74 E C 0.884 177.346 176.600 -0.231 0.000 0.913 74 E CA 1.130 57.445 56.400 -0.141 0.000 0.995 74 E CB 0.529 30.176 29.700 -0.088 0.000 0.991 74 E HN -0.519 7.569 8.360 -0.162 0.174 0.484 75 N N -1.146 117.301 118.700 -0.422 0.000 2.289 75 N HA -0.218 4.321 4.740 -0.335 0.000 0.184 75 N C 0.317 175.576 175.510 -0.417 0.000 1.016 75 N CA 1.635 54.371 53.050 -0.524 0.000 0.872 75 N CB 0.486 38.321 38.487 -1.086 0.000 0.973 75 N HN -0.459 7.518 8.380 -0.501 0.102 0.433 76 E N 0.000 119.967 120.200 -0.389 0.000 2.725 76 E HA 0.000 4.208 4.350 -0.236 0.000 0.291 76 E CA 0.000 56.249 56.400 -0.252 0.000 0.976 76 E CB 0.000 29.563 29.700 -0.228 0.000 0.812 76 E HN 0.000 8.076 8.360 -0.417 0.034 0.440