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 1d8b_1_A DATA FIRST_RESID 11 DATA SEQUENCE ELNNLRMTYE RLRELSLNLG NRMVPPVGNF MPDSILKKMA AILPMNDSAF DATA SEQUENCE ATLGTVEDKY RRRFKYFKAT IADLSKKRSS E 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 11 E HA 0.000 4.350 4.350 0.000 0.000 0.291 11 E C 0.000 176.603 176.600 0.004 0.000 1.382 11 E CA 0.000 56.401 56.400 0.002 0.000 0.976 11 E CB 0.000 29.701 29.700 0.001 0.000 0.812 12 L N 2.192 123.419 121.223 0.006 0.000 2.533 12 L HA 0.052 4.398 4.340 0.011 0.000 0.239 12 L C -1.058 175.818 176.870 0.010 0.000 1.376 12 L CA -0.220 54.626 54.840 0.009 0.000 1.240 12 L CB -0.995 41.069 42.059 0.009 0.000 1.487 12 L HN 0.040 8.273 8.230 0.005 0.000 0.419 13 N N 2.535 121.241 118.700 0.009 0.000 2.411 13 N HA -0.248 4.496 4.740 0.006 0.000 0.282 13 N C -0.355 175.166 175.510 0.018 0.000 1.322 13 N CA 0.684 53.739 53.050 0.009 0.000 0.943 13 N CB 0.667 39.156 38.487 0.004 0.000 1.266 13 N HN -0.118 8.182 8.380 0.008 0.084 0.486 14 N N 6.010 124.720 118.700 0.017 0.000 2.289 14 N HA -0.268 4.488 4.740 0.027 0.000 0.184 14 N C 1.931 177.461 175.510 0.033 0.000 1.016 14 N CA 2.302 55.366 53.050 0.024 0.000 0.872 14 N CB -0.199 38.299 38.487 0.019 0.000 0.973 14 N HN 0.328 8.715 8.380 0.012 0.000 0.433 15 L N -0.720 120.519 121.223 0.027 0.000 2.083 15 L HA -0.229 4.135 4.340 0.040 0.000 0.209 15 L C 1.539 178.446 176.870 0.061 0.000 1.083 15 L CA 3.074 57.935 54.840 0.034 0.000 0.752 15 L CB -0.227 41.838 42.059 0.010 0.000 0.899 15 L HN 0.120 8.334 8.230 0.017 0.026 0.433 16 R N -1.011 119.519 120.500 0.050 0.000 2.092 16 R HA -0.270 4.125 4.340 0.093 0.000 0.231 16 R C 2.132 178.501 176.300 0.116 0.000 1.119 16 R CA 2.270 58.418 56.100 0.080 0.000 0.970 16 R CB -0.942 29.385 30.300 0.045 0.000 0.864 16 R HN -0.618 7.651 8.270 0.031 0.019 0.440 17 M N -0.602 119.044 119.600 0.077 0.000 2.229 17 M HA -0.243 4.278 4.480 0.069 0.000 0.264 17 M C 1.993 178.338 176.300 0.075 0.000 1.063 17 M CA 3.534 58.875 55.300 0.068 0.000 1.114 17 M CB -0.069 32.560 32.600 0.048 0.000 1.387 17 M HN -0.498 7.735 8.290 0.058 0.092 0.420 18 T N 2.650 117.253 114.554 0.082 0.000 2.701 18 T HA -0.462 3.924 4.350 0.059 0.000 0.263 18 T C 1.658 176.414 174.700 0.093 0.000 1.040 18 T CA 5.448 67.594 62.100 0.076 0.000 1.147 18 T CB -0.081 68.827 68.868 0.066 0.000 0.865 18 T HN 0.169 8.242 8.240 0.078 0.214 0.426 19 Y N 2.399 122.696 120.300 -0.005 0.000 2.207 19 Y HA -0.386 4.145 4.550 -0.031 0.000 0.287 19 Y C 1.610 177.513 175.900 0.005 0.000 1.156 19 Y CA 3.056 61.149 58.100 -0.012 0.000 1.182 19 Y CB 0.005 38.460 38.460 -0.009 0.000 0.979 19 Y HN 0.257 8.677 8.280 0.234 0.000 0.521 20 E N -0.994 119.244 120.200 0.064 0.000 2.072 20 E HA -0.425 3.870 4.350 -0.093 0.000 0.190 20 E C 2.237 178.825 176.600 -0.019 0.000 0.982 20 E CA 3.102 59.498 56.400 -0.008 0.000 0.803 20 E CB -0.149 29.590 29.700 0.065 0.000 0.755 20 E HN -0.008 8.443 8.360 0.169 0.011 0.453 21 R N -0.357 120.157 120.500 0.023 0.000 2.120 21 R HA -0.248 4.121 4.340 0.050 0.000 0.234 21 R C 2.818 179.164 176.300 0.078 0.000 1.123 21 R CA 2.655 58.785 56.100 0.051 0.000 0.975 21 R CB -0.337 30.003 30.300 0.067 0.000 0.866 21 R HN 0.134 8.246 8.270 0.042 0.184 0.446 22 L N -1.600 119.633 121.223 0.016 0.000 2.072 22 L HA -0.278 4.183 4.340 0.202 0.000 0.205 22 L C 1.685 178.595 176.870 0.066 0.000 1.079 22 L CA 3.693 58.542 54.840 0.015 0.000 0.752 22 L CB -0.250 41.673 42.059 -0.226 0.000 0.906 22 L HN 0.295 8.402 8.230 -0.028 0.106 0.436 23 R N -0.172 120.267 120.500 -0.101 0.000 2.081 23 R HA -0.413 3.876 4.340 -0.085 0.000 0.235 23 R C 2.124 178.429 176.300 0.007 0.000 1.131 23 R CA 3.843 59.884 56.100 -0.100 0.000 0.960 23 R CB -0.336 29.830 30.300 -0.224 0.000 0.856 23 R HN -0.217 7.854 8.270 -0.188 0.087 0.436 24 E N -0.526 119.685 120.200 0.019 0.000 2.107 24 E HA -0.254 4.100 4.350 0.006 0.000 0.191 24 E C 2.574 179.202 176.600 0.047 0.000 0.982 24 E CA 2.798 59.213 56.400 0.026 0.000 0.809 24 E CB 0.023 29.737 29.700 0.023 0.000 0.756 24 E HN -0.166 8.197 8.360 0.005 0.000 0.459 25 L N -0.508 120.793 121.223 0.130 0.000 2.109 25 L HA -0.230 4.129 4.340 0.030 0.000 0.207 25 L C 1.887 178.798 176.870 0.069 0.000 1.086 25 L CA 2.982 57.906 54.840 0.140 0.000 0.760 25 L CB -0.099 42.174 42.059 0.356 0.000 0.910 25 L HN -0.037 8.209 8.230 0.165 0.083 0.437 26 S N 0.397 116.284 115.700 0.311 0.000 2.382 26 S HA -0.289 4.583 4.470 0.671 0.000 0.228 26 S C 2.228 176.837 174.600 0.016 0.000 1.027 26 S CA 4.278 62.712 58.200 0.389 0.000 0.991 26 S CB -0.343 63.156 63.200 0.499 0.000 0.823 26 S HN 0.391 8.817 8.310 0.378 0.110 0.469 27 L N 0.337 121.559 121.223 -0.001 0.000 2.240 27 L HA -0.195 4.116 4.340 -0.048 0.000 0.211 27 L C 1.419 178.212 176.870 -0.128 0.000 1.106 27 L CA 2.610 57.417 54.840 -0.055 0.000 0.793 27 L CB -0.277 41.767 42.059 -0.026 0.000 0.927 27 L HN -0.565 7.681 8.230 0.042 0.009 0.446 28 N N 0.316 118.928 118.700 -0.147 0.000 2.083 28 N HA -0.235 4.425 4.740 -0.134 0.000 0.190 28 N C 2.481 177.814 175.510 -0.295 0.000 1.047 28 N CA 3.667 56.612 53.050 -0.175 0.000 0.845 28 N CB 0.346 38.755 38.487 -0.129 0.000 1.025 28 N HN -0.576 7.622 8.380 -0.105 0.119 0.428 29 L N -1.985 118.947 121.223 -0.486 0.000 2.141 29 L HA -0.217 3.815 4.340 -0.514 0.000 0.209 29 L C 1.818 178.235 176.870 -0.754 0.000 1.094 29 L CA 2.522 56.928 54.840 -0.722 0.000 0.763 29 L CB -0.324 41.033 42.059 -1.170 0.000 0.908 29 L HN 0.301 8.247 8.230 -0.474 0.000 0.437 30 G N -3.078 105.300 108.800 -0.703 0.000 2.432 30 G HA2 -0.373 3.338 3.960 -0.415 0.000 0.219 30 G HA3 -0.373 3.537 3.960 -0.238 -0.093 0.219 30 G C 0.873 175.636 174.900 -0.229 0.000 1.135 30 G CA 1.831 46.693 45.100 -0.396 0.000 0.767 30 G HN -0.256 7.610 8.290 -0.674 0.020 0.550 31 N N -1.444 117.131 118.700 -0.208 0.000 2.422 31 N HA -0.118 4.556 4.740 -0.109 0.000 0.181 31 N C 0.144 175.565 175.510 -0.149 0.000 1.080 31 N CA 0.738 53.704 53.050 -0.139 0.000 0.893 31 N CB 0.238 38.660 38.487 -0.108 0.000 0.973 31 N HN -0.697 7.525 8.380 -0.238 0.015 0.456 32 R N -2.357 118.018 120.500 -0.209 0.000 2.317 32 R HA -0.038 4.214 4.340 -0.146 0.000 0.208 32 R C -0.680 175.503 176.300 -0.195 0.000 0.914 32 R CA 0.264 56.248 56.100 -0.194 0.000 1.060 32 R CB 0.497 30.660 30.300 -0.228 0.000 1.015 32 R HN -0.878 7.042 8.270 -0.274 0.186 0.498 33 M N 0.914 120.394 119.600 -0.201 0.000 2.318 33 M HA 0.011 4.391 4.480 -0.167 0.000 0.347 33 M C -1.973 174.271 176.300 -0.094 0.000 1.175 33 M CA 0.189 55.393 55.300 -0.160 0.000 1.075 33 M CB 1.895 34.399 32.600 -0.160 0.000 1.614 33 M HN -0.954 7.035 8.290 -0.212 0.174 0.456 34 V N 3.938 123.812 119.914 -0.067 0.000 2.407 34 V HA 0.436 4.531 4.120 -0.042 0.000 0.291 34 V C -1.274 174.806 176.094 -0.023 0.000 1.018 34 V CA -3.856 58.418 62.300 -0.042 0.000 0.842 34 V CB -0.058 31.741 31.823 -0.039 0.000 0.996 34 V HN 0.212 8.361 8.190 -0.069 0.000 0.426 35 P HA 0.433 4.839 4.420 -0.023 0.000 0.276 35 P C -2.484 174.803 177.300 -0.021 0.000 1.244 35 P CA -2.232 60.857 63.100 -0.017 0.000 0.801 35 P CB -0.187 31.509 31.700 -0.007 0.000 1.006 36 P HA -0.163 4.490 4.420 -0.059 -0.269 0.265 36 P C -0.035 177.260 177.300 -0.008 0.000 1.187 36 P CA -0.066 63.013 63.100 -0.035 0.000 0.766 36 P CB 0.383 32.062 31.700 -0.035 0.000 0.820 37 V N 2.107 122.022 119.914 0.003 0.000 2.407 37 V HA -0.189 3.965 4.120 0.057 0.000 0.245 37 V C 2.148 178.273 176.094 0.052 0.000 1.041 37 V CA 1.694 64.028 62.300 0.055 0.000 1.040 37 V CB 0.060 31.967 31.823 0.140 0.000 0.671 37 V HN -0.101 8.072 8.190 -0.029 0.000 0.455 38 G N -0.046 108.774 108.800 0.034 0.000 4.039 38 G HA2 -0.442 3.527 3.960 0.014 0.000 0.220 38 G HA3 -0.442 3.535 3.960 0.028 0.000 0.220 38 G C -0.210 174.721 174.900 0.051 0.000 1.391 38 G CA 1.089 46.208 45.100 0.030 0.000 0.920 38 G HN 0.312 8.611 8.290 0.014 0.000 0.599 39 N N 2.952 121.692 118.700 0.067 0.000 2.898 39 N HA 0.231 5.008 4.740 0.062 0.000 0.245 39 N C -0.905 174.664 175.510 0.099 0.000 1.185 39 N CA -1.727 51.361 53.050 0.063 0.000 0.879 39 N CB -0.734 37.770 38.487 0.029 0.000 1.157 39 N HN -0.254 8.092 8.380 0.068 0.075 0.503 40 F N 4.329 124.262 119.950 -0.029 0.000 2.134 40 F HA -0.239 4.269 4.527 -0.031 0.000 0.299 40 F C -1.059 174.728 175.800 -0.022 0.000 1.097 40 F CA 2.324 60.309 58.000 -0.026 0.000 1.264 40 F CB 0.804 39.779 39.000 -0.041 0.000 1.001 40 F HN -0.080 8.373 8.300 0.254 0.000 0.479 41 M N -4.456 115.111 119.600 -0.055 0.000 2.277 41 M HA 0.353 4.524 4.480 -0.515 0.000 0.282 41 M C -2.853 173.307 176.300 -0.233 0.000 1.074 41 M CA -3.744 51.396 55.300 -0.267 0.000 0.954 41 M CB 1.820 34.348 32.600 -0.120 0.000 1.672 41 M HN -0.497 7.858 8.290 0.109 0.000 0.471 42 P HA 0.068 4.405 4.420 -0.138 0.000 0.267 42 P C -0.278 176.940 177.300 -0.137 0.000 1.200 42 P CA -0.779 62.185 63.100 -0.227 0.000 0.772 42 P CB 0.933 32.461 31.700 -0.287 0.000 0.855 43 D N 1.832 122.201 120.400 -0.050 0.000 2.158 43 D HA -0.409 4.240 4.640 0.015 0.000 0.197 43 D C 1.831 178.168 176.300 0.061 0.000 0.995 43 D CA 4.156 58.171 54.000 0.026 0.000 0.846 43 D CB 0.068 40.907 40.800 0.065 0.000 0.941 43 D HN 0.408 8.755 8.370 -0.039 0.000 0.456 44 S N -0.478 115.231 115.700 0.014 0.000 2.356 44 S HA -0.250 4.245 4.470 0.043 0.000 0.223 44 S C 1.793 176.398 174.600 0.007 0.000 1.032 44 S CA 2.689 60.902 58.200 0.021 0.000 1.005 44 S CB -0.418 62.791 63.200 0.015 0.000 0.867 44 S HN -0.114 8.179 8.310 -0.008 0.012 0.449 45 I N 1.597 122.128 120.570 -0.065 0.000 2.286 45 I HA -0.318 3.842 4.170 -0.016 0.000 0.248 45 I C 1.897 177.982 176.117 -0.055 0.000 1.115 45 I CA 1.934 63.181 61.300 -0.088 0.000 1.392 45 I CB -1.125 36.705 38.000 -0.283 0.000 1.065 45 I HN -0.123 8.018 8.210 -0.114 0.000 0.418 46 L N -1.101 120.077 121.223 -0.075 0.000 2.083 46 L HA -0.507 3.735 4.340 -0.165 0.000 0.209 46 L C 2.453 179.409 176.870 0.143 0.000 1.083 46 L CA 3.469 58.276 54.840 -0.056 0.000 0.752 46 L CB -0.967 41.012 42.059 -0.132 0.000 0.899 46 L HN 0.376 8.549 8.230 -0.094 0.000 0.433 47 K N -0.985 119.535 120.400 0.200 0.000 1.984 47 K HA -0.395 4.062 4.320 0.228 0.000 0.209 47 K C 2.316 178.961 176.600 0.076 0.000 1.046 47 K CA 3.824 60.203 56.287 0.155 0.000 0.934 47 K CB 0.006 32.540 32.500 0.057 0.000 0.717 47 K HN -0.388 7.842 8.250 0.153 0.112 0.438 48 K N -1.818 118.620 120.400 0.063 0.000 2.057 48 K HA -0.314 4.031 4.320 0.043 0.000 0.206 48 K C 2.570 179.219 176.600 0.081 0.000 1.050 48 K CA 2.901 59.225 56.287 0.061 0.000 0.935 48 K CB -0.204 32.337 32.500 0.067 0.000 0.715 48 K HN -0.385 7.901 8.250 0.060 0.000 0.439 49 M N -1.189 118.473 119.600 0.103 0.000 2.229 49 M HA -0.311 4.262 4.480 0.155 0.000 0.264 49 M C 0.813 177.155 176.300 0.071 0.000 1.063 49 M CA 3.345 58.722 55.300 0.128 0.000 1.114 49 M CB -0.094 32.621 32.600 0.192 0.000 1.387 49 M HN 0.104 8.449 8.290 0.093 0.000 0.420 50 A N -2.076 120.783 122.820 0.065 0.000 1.968 50 A HA -0.189 4.158 4.320 0.045 0.000 0.217 50 A C 1.623 179.234 177.584 0.045 0.000 1.169 50 A CA 2.374 54.450 52.037 0.064 0.000 0.638 50 A CB -0.911 18.166 19.000 0.129 0.000 0.812 50 A HN -0.437 7.643 8.150 0.080 0.117 0.446 51 A N -1.705 121.137 122.820 0.038 0.000 1.911 51 A HA -0.058 4.270 4.320 0.013 0.000 0.212 51 A C 1.944 179.537 177.584 0.015 0.000 1.189 51 A CA 2.333 54.381 52.037 0.018 0.000 0.639 51 A CB 0.023 19.028 19.000 0.008 0.000 0.839 51 A HN -0.616 7.439 8.150 0.047 0.123 0.449 52 I N -2.779 117.806 120.570 0.024 0.000 2.584 52 I HA -0.227 3.946 4.170 0.005 0.000 0.255 52 I C -0.404 175.710 176.117 -0.006 0.000 1.145 52 I CA 1.503 62.811 61.300 0.013 0.000 1.462 52 I CB 0.962 38.981 38.000 0.031 0.000 1.102 52 I HN 0.121 8.354 8.210 0.038 0.000 0.433 53 L N -2.528 118.696 121.223 0.001 0.000 3.826 53 L HA -0.315 4.142 4.340 -0.010 -0.123 0.566 53 L C -2.584 174.229 176.870 -0.095 0.000 1.217 53 L CA -0.599 54.225 54.840 -0.027 0.000 0.823 53 L CB -1.693 40.354 42.059 -0.020 0.000 1.381 53 L HN -0.478 7.660 8.230 0.026 0.108 0.825 54 P HA 0.079 4.339 4.420 -0.266 0.000 0.281 54 P C -1.484 175.499 177.300 -0.529 0.000 1.286 54 P CA -0.210 62.669 63.100 -0.368 0.000 0.772 54 P CB 0.305 31.705 31.700 -0.499 0.000 0.862 55 M N 2.128 121.505 119.600 -0.371 0.000 2.431 55 M HA 0.075 4.379 4.480 -0.294 0.000 0.237 55 M C -1.323 174.771 176.300 -0.343 0.000 1.130 55 M CA 1.159 56.277 55.300 -0.304 0.000 1.002 55 M CB 0.744 33.245 32.600 -0.166 0.000 1.524 55 M HN 0.209 8.330 8.290 -0.281 0.000 0.482 56 N N -3.042 115.366 118.700 -0.486 0.000 2.591 56 N HA 0.139 4.703 4.740 -0.293 0.000 0.263 56 N C -1.701 173.537 175.510 -0.453 0.000 1.308 56 N CA -0.535 52.296 53.050 -0.366 0.000 0.837 56 N CB 3.582 41.949 38.487 -0.200 0.000 1.548 56 N HN -0.808 7.124 8.380 -0.613 0.080 0.493 57 D N 1.476 121.765 120.400 -0.186 0.000 2.144 57 D HA -0.198 4.593 4.640 0.252 0.000 0.200 57 D C 1.172 177.491 176.300 0.031 0.000 0.978 57 D CA 3.591 57.615 54.000 0.040 0.000 0.833 57 D CB 0.242 41.100 40.800 0.096 0.000 0.961 57 D HN 0.257 8.551 8.370 -0.126 0.000 0.470 58 S N -1.277 114.404 115.700 -0.031 0.000 2.447 58 S HA -0.222 4.255 4.470 0.012 0.000 0.233 58 S C 0.552 175.135 174.600 -0.027 0.000 1.006 58 S CA 1.881 60.071 58.200 -0.017 0.000 0.957 58 S CB -0.373 62.809 63.200 -0.030 0.000 0.773 58 S HN 0.205 8.464 8.310 -0.060 0.014 0.507 59 A N 0.622 123.388 122.820 -0.091 0.000 1.997 59 A HA 0.073 4.360 4.320 -0.054 0.000 0.212 59 A C 1.137 178.701 177.584 -0.034 0.000 1.178 59 A CA 1.567 53.545 52.037 -0.099 0.000 0.698 59 A CB 0.118 19.009 19.000 -0.182 0.000 0.842 59 A HN -0.681 7.209 8.150 -0.154 0.167 0.458 60 F N -0.023 119.868 119.950 -0.099 0.000 2.236 60 F HA -0.384 4.056 4.527 -0.145 0.000 0.302 60 F C 2.148 177.925 175.800 -0.037 0.000 1.073 60 F CA 1.781 59.711 58.000 -0.117 0.000 1.336 60 F CB -1.031 37.857 39.000 -0.187 0.000 1.040 60 F HN -0.049 8.084 8.300 -0.112 0.100 0.507 61 A N -1.925 120.995 122.820 0.167 0.000 2.076 61 A HA -0.287 4.097 4.320 0.105 0.000 0.220 61 A C 1.550 179.184 177.584 0.084 0.000 1.160 61 A CA 2.801 54.900 52.037 0.103 0.000 0.653 61 A CB -1.014 18.025 19.000 0.065 0.000 0.801 61 A HN -0.087 8.100 8.150 0.135 0.043 0.455 62 T N -3.312 111.291 114.554 0.081 0.000 3.160 62 T HA -0.171 4.207 4.350 0.047 0.000 0.257 62 T C 0.919 175.665 174.700 0.078 0.000 1.147 62 T CA 1.342 63.479 62.100 0.060 0.000 1.064 62 T CB -0.262 68.628 68.868 0.036 0.000 0.949 62 T HN -0.192 7.939 8.240 0.085 0.160 0.526 63 L N -0.706 120.587 121.223 0.118 0.000 2.610 63 L HA -0.137 4.270 4.340 0.113 0.000 0.232 63 L C 0.299 177.223 176.870 0.090 0.000 1.149 63 L CA 0.540 55.455 54.840 0.125 0.000 0.872 63 L CB -0.114 42.056 42.059 0.184 0.000 0.992 63 L HN -0.234 7.889 8.230 0.143 0.193 0.447 64 G N -1.052 107.792 108.800 0.073 0.000 5.045 64 G HA2 -0.379 3.608 3.960 0.046 0.000 0.229 64 G HA3 -0.379 3.611 3.960 0.050 0.000 0.229 64 G C -0.455 174.478 174.900 0.055 0.000 1.440 64 G CA 0.819 45.952 45.100 0.055 0.000 0.936 64 G HN -0.303 7.944 8.290 0.075 0.088 0.690 65 T N 2.215 116.808 114.554 0.064 0.000 3.176 65 T HA 0.263 4.641 4.350 0.048 0.000 0.337 65 T C -1.173 173.578 174.700 0.086 0.000 0.957 65 T CA -0.512 61.623 62.100 0.058 0.000 1.092 65 T CB 0.852 69.745 68.868 0.042 0.000 1.018 65 T HN -0.357 7.880 8.240 0.072 0.045 0.473 66 V N 0.637 120.605 119.914 0.090 0.000 2.409 66 V HA 0.237 4.491 4.120 0.223 0.000 0.291 66 V C -0.970 175.153 176.094 0.048 0.000 1.020 66 V CA -1.640 60.744 62.300 0.140 0.000 0.848 66 V CB 1.988 33.917 31.823 0.177 0.000 0.990 66 V HN -0.184 8.048 8.190 0.070 0.000 0.430 67 E N 5.488 125.644 120.200 -0.073 0.000 2.436 67 E HA -0.252 3.969 4.350 -0.215 0.000 0.262 67 E C 0.425 176.917 176.600 -0.180 0.000 1.063 67 E CA 0.793 57.002 56.400 -0.318 0.000 0.944 67 E CB 1.459 30.608 29.700 -0.919 0.000 0.950 67 E HN 0.333 8.725 8.360 0.052 0.000 0.444 68 D N 3.555 123.870 120.400 -0.142 0.000 2.178 68 D HA -0.304 4.320 4.640 -0.027 0.000 0.201 68 D C 1.374 177.635 176.300 -0.066 0.000 0.980 68 D CA 3.516 57.474 54.000 -0.069 0.000 0.842 68 D CB 0.203 40.970 40.800 -0.055 0.000 0.948 68 D HN 0.440 8.716 8.370 -0.157 0.000 0.472 69 K N -1.428 118.889 120.400 -0.139 0.000 2.217 69 K HA -0.246 4.053 4.320 -0.035 0.000 0.202 69 K C 2.024 178.633 176.600 0.014 0.000 1.051 69 K CA 2.945 59.182 56.287 -0.083 0.000 0.952 69 K CB -0.288 32.135 32.500 -0.128 0.000 0.736 69 K HN -0.025 8.416 8.250 -0.227 -0.327 0.453 70 Y N -0.244 119.963 120.300 -0.155 0.000 2.337 70 Y HA -0.145 4.198 4.550 -0.344 0.000 0.293 70 Y C 2.459 178.152 175.900 -0.344 0.000 1.123 70 Y CA 0.629 58.538 58.100 -0.317 0.000 1.201 70 Y CB -0.565 37.682 38.460 -0.355 0.000 1.011 70 Y HN -0.737 7.269 8.280 -0.184 0.164 0.545 71 R N -1.052 119.490 120.500 0.070 0.000 2.120 71 R HA -0.360 4.329 4.340 0.582 0.000 0.234 71 R C 2.142 178.533 176.300 0.153 0.000 1.123 71 R CA 3.219 59.444 56.100 0.209 0.000 0.975 71 R CB -0.169 30.194 30.300 0.106 0.000 0.866 71 R HN -0.089 8.114 8.270 0.051 0.097 0.446 72 R N -1.905 118.629 120.500 0.057 0.000 2.082 72 R HA -0.312 4.039 4.340 0.019 0.000 0.228 72 R C 2.548 178.831 176.300 -0.027 0.000 1.140 72 R CA 3.364 59.477 56.100 0.021 0.000 0.920 72 R CB -0.246 30.066 30.300 0.021 0.000 0.828 72 R HN -0.556 7.622 8.270 0.037 0.114 0.430 73 R N -0.626 119.865 120.500 -0.016 0.000 2.341 73 R HA -0.210 4.107 4.340 -0.038 0.000 0.213 73 R C 2.168 178.439 176.300 -0.047 0.000 1.082 73 R CA 1.958 58.059 56.100 0.001 0.000 1.017 73 R CB -1.423 28.909 30.300 0.054 0.000 0.860 73 R HN -0.617 7.654 8.270 0.002 0.000 0.473 74 F N 2.679 122.575 119.950 -0.091 0.000 2.161 74 F HA -0.302 4.289 4.527 0.106 0.000 0.300 74 F C 1.416 177.270 175.800 0.091 0.000 1.089 74 F CA 1.757 59.767 58.000 0.017 0.000 1.282 74 F CB -0.515 38.432 39.000 -0.089 0.000 1.010 74 F HN -0.482 7.654 8.300 0.078 0.210 0.485 75 K N -0.403 120.068 120.400 0.118 0.000 2.281 75 K HA -0.403 3.975 4.320 0.096 0.000 0.203 75 K C 1.768 178.360 176.600 -0.013 0.000 1.046 75 K CA 2.822 59.092 56.287 -0.028 0.000 0.938 75 K CB -0.865 31.488 32.500 -0.246 0.000 0.737 75 K HN -0.370 7.878 8.250 0.030 0.020 0.458 76 Y N -4.862 115.559 120.300 0.202 0.000 2.546 76 Y HA -0.116 4.504 4.550 0.117 0.000 0.287 76 Y C 0.601 176.575 175.900 0.123 0.000 1.158 76 Y CA 0.467 58.656 58.100 0.148 0.000 1.307 76 Y CB -0.114 38.486 38.460 0.232 0.000 1.036 76 Y HN -0.509 7.570 8.280 -0.063 0.163 0.532 77 F N -2.730 117.449 119.950 0.381 0.000 2.717 77 F HA 0.217 4.938 4.527 0.322 0.000 0.297 77 F C 0.974 176.912 175.800 0.230 0.000 1.113 77 F CA -0.314 57.880 58.000 0.324 0.000 1.319 77 F CB 1.308 40.518 39.000 0.350 0.000 1.097 77 F HN 0.102 8.496 8.300 0.480 0.194 0.595 78 K N 1.663 122.286 120.400 0.371 0.000 2.113 78 K HA -0.465 3.960 4.320 0.174 0.000 0.208 78 K C 1.774 178.467 176.600 0.153 0.000 1.047 78 K CA 4.016 60.425 56.287 0.203 0.000 0.928 78 K CB -0.618 31.960 32.500 0.129 0.000 0.716 78 K HN -0.503 7.967 8.250 0.367 0.000 0.446 79 A N -3.847 119.075 122.820 0.170 0.000 1.969 79 A HA -0.118 4.257 4.320 0.091 0.000 0.218 79 A C 2.220 179.882 177.584 0.131 0.000 1.169 79 A CA 2.810 54.923 52.037 0.126 0.000 0.635 79 A CB -0.851 18.220 19.000 0.118 0.000 0.810 79 A HN 0.493 8.747 8.150 0.203 0.017 0.445 80 T N 1.803 116.473 114.554 0.194 0.000 2.939 80 T HA -0.178 4.251 4.350 0.132 0.000 0.254 80 T C 1.913 176.693 174.700 0.133 0.000 1.041 80 T CA 3.971 66.178 62.100 0.179 0.000 1.142 80 T CB 0.271 69.299 68.868 0.267 0.000 0.874 80 T HN -0.589 7.687 8.240 0.263 0.122 0.452 81 I N 1.970 122.630 120.570 0.149 0.000 2.208 81 I HA -0.580 3.624 4.170 0.058 0.000 0.245 81 I C 1.672 177.805 176.117 0.026 0.000 1.097 81 I CA 4.495 65.839 61.300 0.074 0.000 1.363 81 I CB -0.531 37.510 38.000 0.069 0.000 1.051 81 I HN 0.364 8.708 8.210 0.224 0.000 0.413 82 A N -1.742 121.094 122.820 0.027 0.000 1.933 82 A HA -0.425 3.877 4.320 -0.030 0.000 0.218 82 A C 1.578 179.168 177.584 0.010 0.000 1.175 82 A CA 3.423 55.460 52.037 -0.000 0.000 0.628 82 A CB -0.944 18.058 19.000 0.004 0.000 0.814 82 A HN -0.083 8.101 8.150 0.057 0.000 0.444 83 D N -1.196 119.223 120.400 0.032 0.000 2.097 83 D HA -0.200 4.453 4.640 0.022 0.000 0.197 83 D C 2.171 178.486 176.300 0.025 0.000 0.984 83 D CA 3.230 57.248 54.000 0.030 0.000 0.826 83 D CB 0.300 41.126 40.800 0.044 0.000 0.973 83 D HN -0.668 7.635 8.370 0.049 0.096 0.460 84 L N -1.848 119.394 121.223 0.031 0.000 2.141 84 L HA -0.333 4.023 4.340 0.027 0.000 0.209 84 L C 2.224 179.101 176.870 0.012 0.000 1.094 84 L CA 2.936 57.792 54.840 0.026 0.000 0.763 84 L CB -0.069 42.011 42.059 0.035 0.000 0.908 84 L HN 0.090 8.346 8.230 0.042 0.000 0.437 85 S N -2.142 113.558 115.700 0.001 0.000 2.428 85 S HA -0.306 4.157 4.470 -0.012 0.000 0.230 85 S C 1.434 176.027 174.600 -0.012 0.000 1.014 85 S CA 3.129 61.321 58.200 -0.014 0.000 0.957 85 S CB -0.166 63.012 63.200 -0.036 0.000 0.784 85 S HN 0.100 8.392 8.310 0.004 0.020 0.499 86 K N -0.121 120.275 120.400 -0.006 0.000 2.116 86 K HA -0.166 4.148 4.320 -0.010 0.000 0.203 86 K C 2.481 179.081 176.600 0.000 0.000 1.052 86 K CA 2.558 58.842 56.287 -0.005 0.000 0.952 86 K CB 0.164 32.663 32.500 -0.002 0.000 0.729 86 K HN -0.662 7.459 8.250 -0.002 0.128 0.446 87 K N -0.692 119.711 120.400 0.006 0.000 2.432 87 K HA -0.092 4.232 4.320 0.007 0.000 0.196 87 K C 1.586 178.190 176.600 0.007 0.000 1.038 87 K CA 1.502 57.794 56.287 0.008 0.000 0.986 87 K CB -0.438 32.071 32.500 0.014 0.000 0.782 87 K HN 0.016 8.196 8.250 0.008 0.075 0.485 88 R N -1.283 119.219 120.500 0.004 0.000 2.127 88 R HA -0.342 4.002 4.340 0.006 0.000 0.238 88 R C 0.825 177.125 176.300 0.000 0.000 1.134 88 R CA 2.641 58.742 56.100 0.003 0.000 0.975 88 R CB -0.204 30.095 30.300 -0.001 0.000 0.865 88 R HN -0.537 7.570 8.270 0.003 0.164 0.447 89 S N -2.318 113.381 115.700 -0.001 0.000 2.597 89 S HA 0.160 4.629 4.470 -0.002 0.000 0.224 89 S C 0.136 174.736 174.600 -0.000 0.000 0.955 89 S CA 0.748 58.947 58.200 -0.002 0.000 0.933 89 S CB 0.307 63.504 63.200 -0.005 0.000 0.788 89 S HN -0.534 7.752 8.310 -0.002 0.023 0.488 90 S N 0.996 116.698 115.700 0.002 0.000 2.641 90 S HA 0.212 4.683 4.470 0.002 0.000 0.239 90 S C 0.039 174.642 174.600 0.005 0.000 1.081 90 S CA 1.531 59.733 58.200 0.003 0.000 0.904 90 S CB 1.615 64.817 63.200 0.004 0.000 0.803 90 S HN -0.014 8.082 8.310 0.003 0.216 0.510 91 E N 0.000 120.204 120.200 0.006 0.000 0.000 91 E HA 0.000 4.354 4.350 0.006 0.000 0.000 91 E CA 0.000 56.404 56.400 0.007 0.000 0.000 91 E CB 0.000 29.706 29.700 0.010 0.000 0.000 91 E HN 0.000 8.364 8.360 0.007 0.000 0.000