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 2k13_1_X DATA FIRST_RESID 1 DATA SEQUENCE EEREDcWTFY ANRKYTDFDK SFKKSSDLDE cKKTcFKTEY cYIVFEDTVN DATA SEQUENCE KEcYYNVVDG EELDQEKFVV DENFTENYLT DcEGKDAGNA AGTGDESDEV DATA SEQUENCE DED 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 4.372 4.350 0.037 0.000 0.291 1 E C 0.000 176.640 176.600 0.067 0.000 1.382 1 E CA 0.000 56.437 56.400 0.062 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 E N -1.442 118.779 120.200 0.034 0.000 2.494 2 E HA -0.186 4.174 4.350 0.017 0.000 0.193 2 E C -0.509 176.109 176.600 0.030 0.000 1.074 2 E CA 0.347 56.759 56.400 0.021 0.000 0.867 2 E CB 0.310 30.012 29.700 0.004 0.000 0.924 2 E HN 0.241 8.613 8.360 0.020 0.000 0.502 3 R N 0.166 120.701 120.500 0.058 0.000 2.287 3 R HA 0.248 4.773 4.340 0.052 -0.153 0.316 3 R C -1.152 175.280 176.300 0.218 0.000 1.050 3 R CA -1.061 55.084 56.100 0.076 0.000 0.983 3 R CB -0.610 29.702 30.300 0.021 0.000 1.140 3 R HN -0.340 7.882 8.270 0.066 0.088 0.528 4 E N 3.276 123.584 120.200 0.179 0.000 2.254 4 E HA 0.133 4.753 4.350 0.451 0.000 0.261 4 E C -1.087 175.666 176.600 0.255 0.000 1.051 4 E CA -1.689 54.845 56.400 0.222 0.000 0.902 4 E CB 1.726 31.366 29.700 -0.101 0.000 1.168 4 E HN 0.152 8.444 8.360 0.076 0.114 0.423 5 D N -1.769 118.717 120.400 0.143 0.000 2.350 5 D HA 0.036 4.856 4.640 0.300 0.000 0.249 5 D C -0.077 176.272 176.300 0.082 0.000 1.119 5 D CA -0.279 53.843 54.000 0.202 0.000 0.886 5 D CB 0.408 41.299 40.800 0.151 0.000 1.195 5 D HN 0.050 8.343 8.370 -0.128 0.000 0.437 6 c N -1.237 117.451 118.600 0.147 0.000 2.281 6 c HA 0.330 4.818 4.570 -0.137 0.000 0.336 6 c C 0.009 174.263 174.090 0.273 0.000 1.217 6 c CA -1.563 54.805 56.329 0.064 0.000 1.730 6 c CB -1.278 41.262 42.510 0.049 0.000 2.338 6 c HN 0.461 8.804 8.230 0.188 0.000 0.521 7 W N 3.265 124.589 121.300 0.040 0.000 2.390 7 W HA 0.225 4.905 4.660 0.034 0.000 0.312 7 W C -0.513 176.058 176.519 0.086 0.000 1.123 7 W CA -3.292 54.091 57.345 0.064 0.000 1.202 7 W CB 0.292 29.817 29.460 0.109 0.000 1.251 7 W HN 0.395 8.497 8.180 -0.130 0.000 0.511 8 T N 5.046 119.753 114.554 0.255 0.000 2.767 8 T HA 0.188 4.656 4.350 0.197 0.000 0.284 8 T C -1.525 173.356 174.700 0.300 0.000 0.973 8 T CA -0.460 61.749 62.100 0.182 0.000 0.996 8 T CB 1.176 70.035 68.868 -0.015 0.000 0.927 8 T HN 0.685 8.899 8.240 0.175 0.131 0.456 9 F N 7.762 127.827 119.950 0.192 0.000 2.399 9 F HA 0.059 4.755 4.527 0.281 0.000 0.334 9 F C -1.241 174.709 175.800 0.250 0.000 1.097 9 F CA -0.083 58.053 58.000 0.225 0.000 1.076 9 F CB 2.436 41.528 39.000 0.153 0.000 1.162 9 F HN 0.543 9.079 8.300 0.394 0.000 0.495 10 Y N 7.779 127.876 120.300 -0.339 0.000 2.673 10 Y HA 0.145 4.727 4.550 0.052 0.000 0.278 10 Y C -2.037 173.777 175.900 -0.143 0.000 1.127 10 Y CA -0.116 57.912 58.100 -0.121 0.000 1.261 10 Y CB 3.315 41.731 38.460 -0.073 0.000 1.412 10 Y HN -0.105 7.738 8.280 -0.727 0.000 0.496 11 A N -5.223 117.436 122.820 -0.268 0.000 2.544 11 A HA 0.203 4.610 4.320 0.145 0.000 0.291 11 A C -2.860 174.697 177.584 -0.046 0.000 1.055 11 A CA -0.757 51.278 52.037 -0.005 0.000 0.651 11 A CB 2.182 21.272 19.000 0.150 0.000 1.296 11 A HN -0.854 6.853 8.150 -0.739 0.000 0.431 12 N N 0.618 119.410 118.700 0.154 0.000 2.430 12 N HA 0.044 4.957 4.740 0.186 -0.061 0.265 12 N C -1.151 174.410 175.510 0.085 0.000 1.100 12 N CA 0.637 53.783 53.050 0.160 0.000 0.961 12 N CB 0.761 39.359 38.487 0.186 0.000 1.075 12 N HN 0.298 8.785 8.380 0.177 0.000 0.478 13 R N 1.982 122.507 120.500 0.042 0.000 2.710 13 R HA 0.623 5.168 4.340 0.086 -0.154 0.270 13 R C -2.031 174.287 176.300 0.028 0.000 1.021 13 R CA -1.878 54.259 56.100 0.062 0.000 0.889 13 R CB 4.177 34.508 30.300 0.053 0.000 1.243 13 R HN -0.372 7.916 8.270 0.030 0.000 0.464 14 K N -2.041 118.390 120.400 0.052 0.000 2.572 14 K HA 0.381 4.713 4.320 0.020 0.000 0.263 14 K C -1.049 175.289 176.600 -0.436 0.000 0.932 14 K CA -1.131 55.052 56.287 -0.174 0.000 0.838 14 K CB 3.547 35.827 32.500 -0.367 0.000 1.366 14 K HN 1.003 9.154 8.250 0.054 0.131 0.425 15 Y N 4.754 124.325 120.300 -1.214 0.000 2.537 15 Y HA 0.119 4.232 4.550 -0.727 0.000 0.303 15 Y C -0.461 175.090 175.900 -0.582 0.000 1.176 15 Y CA -1.095 56.390 58.100 -1.025 0.000 1.273 15 Y CB -0.160 37.387 38.460 -1.521 0.000 1.110 15 Y HN 0.752 8.225 8.280 -1.345 0.000 0.518 16 T N -2.290 111.948 114.554 -0.527 0.000 3.287 16 T HA -0.541 3.586 4.350 -0.372 0.000 0.428 16 T C -0.924 173.561 174.700 -0.359 0.000 0.770 16 T CA 0.869 62.730 62.100 -0.399 0.000 2.165 16 T CB -0.868 67.824 68.868 -0.293 0.000 1.677 16 T HN -0.070 7.700 8.240 -0.491 0.175 0.633 17 D N 0.232 120.391 120.400 -0.402 0.000 2.734 17 D HA -0.023 4.568 4.640 -0.082 0.000 0.224 17 D C -2.102 174.002 176.300 -0.328 0.000 1.222 17 D CA -0.130 53.732 54.000 -0.229 0.000 0.761 17 D CB 1.458 42.156 40.800 -0.170 0.000 1.569 17 D HN -0.457 7.544 8.370 -0.614 0.000 0.477 18 F N 1.490 121.384 119.950 -0.094 0.000 2.805 18 F HA 0.213 4.740 4.527 0.000 0.000 0.317 18 F C -0.097 175.448 175.800 -0.425 0.000 1.146 18 F CA -0.814 57.074 58.000 -0.186 0.000 1.265 18 F CB 0.904 39.806 39.000 -0.163 0.000 0.992 18 F HN 0.125 8.505 8.300 0.133 0.000 0.511 19 D N 2.403 122.712 120.400 -0.153 0.000 2.263 19 D HA -0.272 4.284 4.640 -0.141 0.000 0.208 19 D C 1.506 177.656 176.300 -0.251 0.000 0.971 19 D CA 2.471 56.374 54.000 -0.163 0.000 0.867 19 D CB 0.237 40.985 40.800 -0.086 0.000 0.929 19 D HN -0.136 8.435 8.370 -0.096 -0.259 0.492 20 K N -2.945 117.245 120.400 -0.350 0.000 2.519 20 K HA -0.198 4.029 4.320 -0.155 0.000 0.196 20 K C -1.107 175.261 176.600 -0.386 0.000 1.041 20 K CA 0.413 56.528 56.287 -0.286 0.000 0.954 20 K CB -0.809 31.679 32.500 -0.021 0.000 0.774 20 K HN 0.182 8.192 8.250 -0.330 0.043 0.480 21 S N -3.810 111.508 115.700 -0.636 0.000 3.392 21 S HA -0.364 3.915 4.470 -0.318 0.000 0.693 21 S C -1.848 172.707 174.600 -0.076 0.000 0.620 21 S CA 1.335 59.338 58.200 -0.328 0.000 1.452 21 S CB -0.973 62.164 63.200 -0.105 0.000 0.988 21 S HN -0.677 7.083 8.310 -0.785 0.079 0.932 22 F N 1.660 121.666 119.950 0.092 0.000 2.593 22 F HA 0.853 5.597 4.527 0.073 -0.174 0.320 22 F C 0.581 176.425 175.800 0.073 0.000 1.060 22 F CA -2.645 55.416 58.000 0.102 0.000 0.940 22 F CB 3.766 42.889 39.000 0.205 0.000 1.268 22 F HN 0.187 8.429 8.300 -0.096 0.000 0.475 23 K N 0.536 120.986 120.400 0.083 0.000 2.318 23 K HA 0.406 4.722 4.320 -0.007 0.000 0.249 23 K C -1.903 174.302 176.600 -0.657 0.000 0.942 23 K CA -1.547 54.637 56.287 -0.172 0.000 0.808 23 K CB 3.607 36.103 32.500 -0.006 0.000 1.189 23 K HN 0.115 8.362 8.250 -0.005 0.000 0.428 24 K N 4.233 124.332 120.400 -0.502 0.000 2.450 24 K HA 0.790 4.865 4.320 -0.795 -0.232 0.257 24 K C -1.290 175.109 176.600 -0.335 0.000 0.953 24 K CA -0.779 55.111 56.287 -0.662 0.000 0.844 24 K CB 1.421 33.277 32.500 -1.073 0.000 1.103 24 K HN 0.314 8.395 8.250 -0.282 0.000 0.429 25 S N 5.952 121.522 115.700 -0.217 0.000 2.566 25 S HA 0.288 4.727 4.470 -0.053 0.000 0.273 25 S C -1.503 173.120 174.600 0.039 0.000 1.157 25 S CA -0.651 57.536 58.200 -0.022 0.000 0.938 25 S CB 3.832 67.102 63.200 0.116 0.000 1.087 25 S HN -0.142 7.995 8.310 -0.288 0.000 0.474 26 S N 4.702 120.416 115.700 0.023 0.000 2.488 26 S HA 0.190 4.720 4.470 0.100 0.000 0.310 26 S C -1.188 173.457 174.600 0.074 0.000 1.093 26 S CA -0.252 57.983 58.200 0.057 0.000 1.129 26 S CB 0.969 64.180 63.200 0.018 0.000 0.989 26 S HN 0.232 8.543 8.310 0.002 0.000 0.479 27 D N 6.036 126.504 120.400 0.114 0.000 2.696 27 D HA 0.278 4.958 4.640 0.067 0.000 0.251 27 D C -0.270 176.099 176.300 0.115 0.000 1.188 27 D CA -0.485 53.571 54.000 0.093 0.000 0.876 27 D CB 3.461 44.309 40.800 0.080 0.000 1.334 27 D HN -0.081 8.388 8.370 0.166 0.000 0.540 28 L N 5.106 126.378 121.223 0.082 0.000 2.013 28 L HA -0.300 4.119 4.340 0.132 0.000 0.212 28 L C 0.209 177.118 176.870 0.065 0.000 1.073 28 L CA 3.196 58.078 54.840 0.070 0.000 0.753 28 L CB 0.046 42.101 42.059 -0.006 0.000 0.890 28 L HN 0.380 8.644 8.230 0.057 0.000 0.432 29 D N -2.505 117.923 120.400 0.047 0.000 2.104 29 D HA -0.361 4.306 4.640 0.045 0.000 0.194 29 D C 2.169 178.503 176.300 0.056 0.000 0.994 29 D CA 4.012 58.042 54.000 0.050 0.000 0.830 29 D CB -1.154 39.674 40.800 0.046 0.000 0.959 29 D HN 0.284 8.678 8.370 0.040 0.000 0.452 30 E N 0.188 120.424 120.200 0.061 0.000 2.077 30 E HA -0.216 4.139 4.350 0.009 0.000 0.193 30 E C 2.725 179.284 176.600 -0.069 0.000 0.989 30 E CA 2.659 59.075 56.400 0.027 0.000 0.800 30 E CB -0.527 29.221 29.700 0.080 0.000 0.746 30 E HN 0.315 8.623 8.360 0.074 0.097 0.452 31 c N -0.228 118.406 118.600 0.057 0.000 2.429 31 c HA -0.347 3.986 4.570 -0.395 0.000 0.277 31 c C 2.220 176.311 174.090 0.003 0.000 1.262 31 c CA 4.753 61.117 56.329 0.057 0.000 1.733 31 c CB -1.779 41.021 42.510 0.484 0.000 2.010 31 c HN 0.499 8.810 8.230 0.149 0.009 0.483 32 K N 0.087 120.541 120.400 0.090 0.000 2.026 32 K HA -0.285 4.262 4.320 -0.019 -0.239 0.208 32 K C 2.024 178.415 176.600 -0.347 0.000 1.048 32 K CA 2.740 58.944 56.287 -0.140 0.000 0.929 32 K CB -0.846 31.558 32.500 -0.160 0.000 0.713 32 K HN -0.251 7.969 8.250 0.103 0.091 0.439 33 K N -1.456 118.911 120.400 -0.055 0.000 2.057 33 K HA -0.353 4.212 4.320 0.409 0.000 0.207 33 K C 2.061 178.642 176.600 -0.032 0.000 1.049 33 K CA 3.859 60.205 56.287 0.099 0.000 0.931 33 K CB -0.766 31.788 32.500 0.089 0.000 0.714 33 K HN 0.179 8.420 8.250 -0.014 0.000 0.440 34 T N 3.098 117.506 114.554 -0.243 0.000 2.746 34 T HA -0.365 3.863 4.350 -0.203 0.000 0.267 34 T C 1.560 176.123 174.700 -0.228 0.000 1.039 34 T CA 4.707 66.598 62.100 -0.349 0.000 1.142 34 T CB -0.433 67.875 68.868 -0.933 0.000 0.866 34 T HN 0.062 7.932 8.240 -0.310 0.184 0.444 35 c N 2.697 121.138 118.600 -0.264 0.000 2.432 35 c HA -0.347 4.131 4.570 -0.154 0.000 0.277 35 c C 2.347 176.378 174.090 -0.097 0.000 1.249 35 c CA 3.372 59.576 56.329 -0.208 0.000 1.725 35 c CB -2.027 40.319 42.510 -0.273 0.000 2.028 35 c HN -0.092 7.767 8.230 -0.311 0.185 0.477 36 F N -0.911 119.032 119.950 -0.012 0.000 2.171 36 F HA -0.361 4.159 4.527 -0.012 0.000 0.300 36 F C 1.706 177.477 175.800 -0.049 0.000 1.090 36 F CA 2.569 60.558 58.000 -0.017 0.000 1.293 36 F CB -0.853 38.146 39.000 -0.002 0.000 1.013 36 F HN 0.226 8.242 8.300 -0.289 0.110 0.486 37 K N -2.509 117.968 120.400 0.128 0.000 2.009 37 K HA -0.231 4.123 4.320 0.056 0.000 0.210 37 K C 1.164 177.760 176.600 -0.005 0.000 1.049 37 K CA 2.104 58.418 56.287 0.046 0.000 0.929 37 K CB 0.151 32.660 32.500 0.016 0.000 0.714 37 K HN -0.075 8.046 8.250 0.110 0.194 0.440 38 T N -1.023 113.515 114.554 -0.027 0.000 3.976 38 T HA -0.102 4.218 4.350 -0.049 0.000 0.393 38 T C 0.558 175.120 174.700 -0.230 0.000 1.208 38 T CA -0.060 61.996 62.100 -0.074 0.000 0.970 38 T CB 0.624 69.511 68.868 0.033 0.000 1.759 38 T HN -0.648 7.579 8.240 -0.022 0.000 0.527 39 E N 1.024 120.892 120.200 -0.554 0.000 2.021 39 E HA -0.179 3.921 4.350 -0.416 0.000 0.189 39 E C 1.215 177.458 176.600 -0.595 0.000 0.980 39 E CA 2.596 58.565 56.400 -0.718 0.000 0.803 39 E CB -0.079 28.936 29.700 -1.142 0.000 0.766 39 E HN 0.551 8.500 8.360 -0.685 0.000 0.449 40 Y N -3.520 116.599 120.300 -0.302 0.000 2.293 40 Y HA -0.134 3.999 4.550 -0.695 0.000 0.291 40 Y C 1.051 176.450 175.900 -0.835 0.000 1.137 40 Y CA -0.259 57.414 58.100 -0.711 0.000 1.202 40 Y CB -0.117 37.906 38.460 -0.728 0.000 0.990 40 Y HN -0.568 7.039 8.280 -1.122 0.000 0.537 41 c N 0.981 119.401 118.600 -0.300 0.000 2.227 41 c HA -0.396 4.145 4.570 -0.135 -0.053 0.173 41 c C -1.233 172.778 174.090 -0.131 0.000 1.326 41 c CA 0.821 57.046 56.329 -0.173 0.000 2.743 41 c CB -2.651 39.830 42.510 -0.048 0.000 1.691 41 c HN 0.543 8.592 8.230 -0.218 0.050 0.248 42 Y N -1.038 119.230 120.300 -0.053 0.000 2.510 42 Y HA 0.284 4.769 4.550 -0.109 0.000 0.285 42 Y C -2.146 173.651 175.900 -0.171 0.000 1.089 42 Y CA -1.700 56.352 58.100 -0.081 0.000 1.007 42 Y CB 0.620 39.091 38.460 0.018 0.000 1.372 42 Y HN -0.425 7.834 8.280 -0.035 0.000 0.563 43 I N 1.339 121.984 120.570 0.125 0.000 2.441 43 I HA 0.408 4.526 4.170 -0.086 0.000 0.295 43 I C -1.463 174.422 176.117 -0.388 0.000 0.994 43 I CA -2.308 58.899 61.300 -0.156 0.000 1.144 43 I CB 1.818 39.654 38.000 -0.275 0.000 1.314 43 I HN -0.703 7.622 8.210 0.192 0.000 0.445 44 V N 4.702 124.401 119.914 -0.359 0.000 2.686 44 V HA 0.406 4.400 4.120 -0.394 -0.111 0.306 44 V C -1.857 174.309 176.094 0.119 0.000 1.065 44 V CA -1.303 60.806 62.300 -0.318 0.000 0.894 44 V CB 3.715 35.183 31.823 -0.591 0.000 1.004 44 V HN 0.629 8.711 8.190 -0.180 0.000 0.424 45 F N 5.994 125.909 119.950 -0.060 0.000 2.482 45 F HA 0.714 5.475 4.527 0.163 -0.136 0.331 45 F C -0.969 175.026 175.800 0.325 0.000 1.115 45 F CA -4.168 53.927 58.000 0.159 0.000 0.955 45 F CB 2.474 41.558 39.000 0.141 0.000 1.136 45 F HN 1.112 9.318 8.300 0.029 0.111 0.452 46 E N 1.715 122.166 120.200 0.420 0.000 2.227 46 E HA 0.466 5.085 4.350 0.236 -0.128 0.268 46 E C -1.688 174.652 176.600 -0.435 0.000 0.907 46 E CA -1.904 54.584 56.400 0.146 0.000 0.786 46 E CB 3.997 33.792 29.700 0.158 0.000 1.191 46 E HN 0.678 9.283 8.360 0.408 0.000 0.411 47 D N 2.812 122.866 120.400 -0.577 0.000 2.313 47 D HA 0.276 3.778 4.640 -2.102 -0.123 0.239 47 D C 1.134 177.206 176.300 -0.379 0.000 1.142 47 D CA -0.965 52.449 54.000 -0.976 0.000 0.847 47 D CB 1.378 41.908 40.800 -0.451 0.000 1.082 47 D HN 0.187 8.324 8.370 -0.186 0.122 0.480 48 T N 7.574 121.953 114.554 -0.292 0.000 2.904 48 T HA -0.195 4.108 4.350 -0.079 0.000 0.267 48 T C 1.037 175.702 174.700 -0.060 0.000 1.059 48 T CA 3.595 65.634 62.100 -0.102 0.000 1.137 48 T CB 0.238 69.089 68.868 -0.028 0.000 0.879 48 T HN 0.925 8.815 8.240 -0.378 0.123 0.467 49 V N 0.061 119.944 119.914 -0.051 0.000 2.379 49 V HA -0.220 3.898 4.120 -0.005 0.000 0.243 49 V C 1.571 177.658 176.094 -0.013 0.000 1.035 49 V CA 2.196 64.490 62.300 -0.011 0.000 1.035 49 V CB -0.350 31.486 31.823 0.020 0.000 0.673 49 V HN -0.477 7.795 8.190 -0.083 -0.132 0.457 50 N N -2.863 115.824 118.700 -0.022 0.000 2.422 50 N HA -0.033 4.707 4.740 0.001 0.000 0.181 50 N C -0.700 174.797 175.510 -0.022 0.000 1.080 50 N CA 0.670 53.714 53.050 -0.010 0.000 0.893 50 N CB 0.813 39.307 38.487 0.012 0.000 0.973 50 N HN 0.155 8.985 8.380 -0.042 -0.475 0.456 51 K N -5.354 115.021 120.400 -0.042 0.000 3.129 51 K HA -0.340 4.032 4.320 -0.037 -0.074 0.273 51 K C -1.103 175.486 176.600 -0.019 0.000 1.123 51 K CA 0.837 57.106 56.287 -0.030 0.000 0.800 51 K CB -3.457 29.034 32.500 -0.014 0.000 1.238 51 K HN -0.208 7.852 8.250 -0.063 0.153 0.492 52 E N -3.441 116.738 120.200 -0.036 0.000 2.292 52 E HA 0.208 4.543 4.350 -0.025 0.000 0.258 52 E C -1.186 175.424 176.600 0.017 0.000 1.115 52 E CA -1.263 55.120 56.400 -0.029 0.000 0.929 52 E CB 2.841 32.510 29.700 -0.053 0.000 1.161 52 E HN -0.544 7.762 8.360 -0.071 0.011 0.453 53 c N 0.743 119.332 118.600 -0.018 0.000 2.431 53 c HA 0.423 5.106 4.570 0.188 0.000 0.321 53 c C -2.072 171.960 174.090 -0.096 0.000 1.202 53 c CA -1.258 55.117 56.329 0.078 0.000 1.398 53 c CB 0.899 43.508 42.510 0.164 0.000 2.047 53 c HN 0.286 8.445 8.230 -0.119 0.000 0.465 54 Y N 6.660 126.975 120.300 0.024 0.000 2.341 54 Y HA 0.815 5.409 4.550 -0.327 -0.240 0.338 54 Y C -1.051 174.729 175.900 -0.200 0.000 0.965 54 Y CA -2.467 55.562 58.100 -0.118 0.000 1.108 54 Y CB 3.205 41.754 38.460 0.148 0.000 1.180 54 Y HN 1.156 9.571 8.280 0.391 0.100 0.458 55 Y N 0.037 120.377 120.300 0.068 0.000 2.352 55 Y HA 0.350 4.744 4.550 -0.261 0.000 0.339 55 Y C -1.545 174.294 175.900 -0.102 0.000 0.992 55 Y CA -3.336 54.694 58.100 -0.117 0.000 1.100 55 Y CB 0.722 39.124 38.460 -0.097 0.000 1.192 55 Y HN 0.714 8.488 8.280 -0.843 0.000 0.458 56 N N 2.822 121.430 118.700 -0.153 0.000 2.442 56 N HA 0.025 5.012 4.740 0.411 0.000 0.265 56 N C 0.698 176.308 175.510 0.167 0.000 1.138 56 N CA -0.410 52.641 53.050 0.003 0.000 0.956 56 N CB 1.000 39.340 38.487 -0.245 0.000 1.067 56 N HN 0.613 8.711 8.380 -0.296 0.104 0.474 57 V N 1.484 121.558 119.914 0.267 0.000 3.578 57 V HA 0.317 4.568 4.120 0.218 0.000 0.290 57 V C -1.488 174.707 176.094 0.168 0.000 1.376 57 V CA -1.277 61.163 62.300 0.233 0.000 1.083 57 V CB -0.315 31.664 31.823 0.259 0.000 0.911 57 V HN -0.099 8.316 8.190 0.374 0.000 0.433 58 V N -2.220 117.673 119.914 -0.036 0.000 3.164 58 V HA 0.161 3.688 4.120 -0.988 0.000 0.313 58 V C -1.454 174.200 176.094 -0.734 0.000 1.188 58 V CA -2.815 59.154 62.300 -0.551 0.000 1.058 58 V CB 3.278 34.938 31.823 -0.272 0.000 1.110 58 V HN -0.374 8.156 8.190 0.081 -0.291 0.453 59 D N -0.289 119.516 120.400 -0.992 0.000 2.358 59 D HA -0.115 4.546 4.640 0.036 0.000 0.258 59 D C -0.149 176.127 176.300 -0.040 0.000 1.223 59 D CA 0.487 54.297 54.000 -0.316 0.000 0.886 59 D CB -0.251 40.459 40.800 -0.150 0.000 1.120 59 D HN 0.023 7.729 8.370 -1.106 0.000 0.482 60 G N 1.486 110.337 108.800 0.084 0.000 5.084 60 G HA2 0.214 4.148 3.960 -0.043 0.000 0.241 60 G HA3 0.214 4.160 3.960 -0.022 0.000 0.241 60 G C 0.270 174.995 174.900 -0.292 0.000 0.918 60 G CA 0.296 45.362 45.100 -0.056 0.000 0.754 60 G HN 0.196 8.695 8.290 0.349 0.000 0.478 61 E N 0.049 120.038 120.200 -0.351 0.000 2.268 61 E HA -0.236 3.544 4.350 -0.950 0.000 0.195 61 E C 0.080 176.524 176.600 -0.260 0.000 0.995 61 E CA 2.186 58.273 56.400 -0.522 0.000 0.836 61 E CB -0.410 29.161 29.700 -0.214 0.000 0.763 61 E HN -0.458 7.797 8.360 -0.077 0.059 0.491 62 E N -2.214 117.885 120.200 -0.167 0.000 2.489 62 E HA -0.056 4.218 4.350 -0.127 0.000 0.193 62 E C -0.630 175.874 176.600 -0.160 0.000 1.057 62 E CA -0.637 55.684 56.400 -0.132 0.000 0.866 62 E CB -0.352 29.300 29.700 -0.080 0.000 0.916 62 E HN 0.084 8.324 8.360 -0.133 0.040 0.500 63 L N 1.366 122.462 121.223 -0.213 0.000 2.433 63 L HA -0.157 4.173 4.340 -0.017 0.000 0.284 63 L C -0.820 175.736 176.870 -0.525 0.000 1.120 63 L CA -0.167 54.527 54.840 -0.242 0.000 0.879 63 L CB -0.753 41.152 42.059 -0.256 0.000 1.232 63 L HN -0.533 7.348 8.230 -0.249 0.199 0.454 64 D N 3.315 123.487 120.400 -0.380 0.000 2.177 64 D HA 0.120 4.402 4.640 -0.597 0.000 0.247 64 D C 0.583 176.580 176.300 -0.505 0.000 1.063 64 D CA -1.075 52.654 54.000 -0.451 0.000 0.867 64 D CB 3.061 43.702 40.800 -0.267 0.000 1.168 64 D HN -0.398 7.865 8.370 -0.178 0.000 0.445 65 Q N 3.699 123.083 119.800 -0.693 0.000 2.224 65 Q HA -0.270 3.683 4.340 -0.645 0.000 0.203 65 Q C 1.324 177.131 176.000 -0.322 0.000 0.970 65 Q CA 2.836 58.257 55.803 -0.637 0.000 0.865 65 Q CB 0.171 28.312 28.738 -0.995 0.000 0.922 65 Q HN 0.502 8.312 8.270 -0.767 0.000 0.445 66 E N -4.604 115.407 120.200 -0.315 0.000 2.442 66 E HA -0.088 4.220 4.350 -0.070 0.000 0.195 66 E C 0.696 177.264 176.600 -0.054 0.000 1.030 66 E CA 0.374 56.688 56.400 -0.143 0.000 0.869 66 E CB 0.012 29.621 29.700 -0.151 0.000 0.857 66 E HN -0.452 7.925 8.360 -0.385 -0.248 0.505 67 K N -2.650 117.717 120.400 -0.056 0.000 2.353 67 K HA 0.096 4.394 4.320 -0.037 0.000 0.195 67 K C 0.036 176.635 176.600 -0.003 0.000 1.031 67 K CA -0.575 55.677 56.287 -0.059 0.000 1.079 67 K CB 0.584 32.986 32.500 -0.164 0.000 0.857 67 K HN -0.688 7.452 8.250 -0.093 0.054 0.535 68 F N -1.106 118.744 119.950 -0.167 0.000 2.382 68 F HA -0.008 4.542 4.527 0.039 0.000 0.331 68 F C -0.710 175.081 175.800 -0.015 0.000 1.121 68 F CA 0.344 58.298 58.000 -0.076 0.000 1.183 68 F CB 1.702 40.601 39.000 -0.169 0.000 1.207 68 F HN -0.758 7.473 8.300 0.176 0.174 0.555 69 V N 1.499 121.463 119.914 0.082 0.000 3.103 69 V HA 0.156 4.311 4.120 0.058 0.000 0.318 69 V C -1.341 174.774 176.094 0.035 0.000 1.114 69 V CA -1.661 60.662 62.300 0.039 0.000 1.020 69 V CB 3.525 35.333 31.823 -0.024 0.000 1.085 69 V HN 0.069 8.131 8.190 -0.028 0.112 0.446 70 V N 1.312 121.246 119.914 0.033 0.000 2.455 70 V HA -0.026 4.253 4.120 0.059 -0.123 0.273 70 V C -1.417 174.691 176.094 0.024 0.000 1.045 70 V CA -0.017 62.309 62.300 0.043 0.000 0.976 70 V CB 0.760 32.616 31.823 0.056 0.000 0.993 70 V HN 0.263 8.470 8.190 0.029 0.000 0.475 71 D N 9.005 129.425 120.400 0.034 0.000 2.443 71 D HA 0.132 4.794 4.640 0.036 0.000 0.221 71 D C 0.140 176.515 176.300 0.125 0.000 1.097 71 D CA -1.767 52.265 54.000 0.053 0.000 0.865 71 D CB 1.467 42.276 40.800 0.014 0.000 1.034 71 D HN 0.079 8.419 8.370 0.040 0.054 0.511 72 E N 5.961 126.224 120.200 0.106 0.000 2.219 72 E HA -0.393 4.017 4.350 0.101 0.000 0.198 72 E C 0.247 176.930 176.600 0.138 0.000 0.998 72 E CA 3.301 59.766 56.400 0.107 0.000 0.818 72 E CB -0.157 29.588 29.700 0.076 0.000 0.741 72 E HN 0.549 8.956 8.360 0.078 0.000 0.477 73 N N -4.079 114.739 118.700 0.196 0.000 2.268 73 N HA -0.024 4.786 4.740 0.118 0.000 0.204 73 N C -1.321 174.331 175.510 0.237 0.000 1.124 73 N CA -0.147 53.024 53.050 0.202 0.000 0.838 73 N CB 0.438 39.051 38.487 0.209 0.000 0.994 73 N HN -0.362 8.099 8.380 0.210 0.045 0.489 74 F N 0.703 120.705 119.950 0.086 0.000 2.565 74 F HA 0.764 5.541 4.527 0.133 -0.170 0.313 74 F C -1.093 174.772 175.800 0.109 0.000 1.091 74 F CA -1.353 56.703 58.000 0.093 0.000 0.915 74 F CB 4.786 43.814 39.000 0.046 0.000 1.208 74 F HN -0.107 8.214 8.300 0.324 0.174 0.453 75 T N -0.946 113.752 114.554 0.240 0.000 2.807 75 T HA 0.350 4.984 4.350 0.473 0.000 0.279 75 T C -1.748 173.162 174.700 0.349 0.000 0.993 75 T CA -1.459 60.887 62.100 0.409 0.000 0.970 75 T CB 2.143 71.273 68.868 0.438 0.000 0.950 75 T HN 0.787 9.104 8.240 0.128 0.000 0.441 76 E N 5.412 125.645 120.200 0.054 0.000 2.165 76 E HA 0.633 5.069 4.350 0.144 0.000 0.266 76 E C -2.037 174.396 176.600 -0.279 0.000 0.889 76 E CA -1.733 54.603 56.400 -0.108 0.000 0.756 76 E CB 3.437 32.942 29.700 -0.325 0.000 1.131 76 E HN -0.193 8.061 8.360 -0.177 0.000 0.411 77 N N 4.918 123.699 118.700 0.136 0.000 2.249 77 N HA 0.611 5.574 4.740 0.164 -0.124 0.296 77 N C -2.127 173.561 175.510 0.296 0.000 1.051 77 N CA -1.047 52.178 53.050 0.291 0.000 0.815 77 N CB 3.277 42.152 38.487 0.646 0.000 1.487 77 N HN 0.127 8.662 8.380 0.259 0.000 0.475 78 Y N -1.852 118.471 120.300 0.037 0.000 2.492 78 Y HA 0.834 5.471 4.550 -0.099 -0.146 0.346 78 Y C -1.836 174.103 175.900 0.065 0.000 0.997 78 Y CA -3.698 54.382 58.100 -0.034 0.000 1.025 78 Y CB 2.851 41.225 38.460 -0.143 0.000 1.263 78 Y HN 0.951 9.525 8.280 0.489 0.000 0.454 79 L N 5.384 126.629 121.223 0.037 0.000 2.654 79 L HA 0.094 4.747 4.340 0.160 -0.217 0.271 79 L C -0.317 176.469 176.870 -0.140 0.000 1.169 79 L CA 0.929 55.805 54.840 0.059 0.000 0.947 79 L CB -0.258 41.893 42.059 0.155 0.000 1.232 79 L HN 0.514 8.662 8.230 0.057 0.117 0.486 80 T N 8.900 123.337 114.554 -0.195 0.000 2.892 80 T HA 0.112 4.295 4.350 -0.278 0.000 0.311 80 T C -1.837 172.807 174.700 -0.095 0.000 1.033 80 T CA -0.338 61.597 62.100 -0.275 0.000 0.991 80 T CB 0.946 69.510 68.868 -0.506 0.000 0.981 80 T HN -0.206 7.981 8.240 -0.089 0.000 0.457 81 D N 0.104 120.479 120.400 -0.042 0.000 2.848 81 D HA -0.305 4.520 4.640 0.013 -0.178 0.245 81 D C -1.291 175.022 176.300 0.023 0.000 1.122 81 D CA 1.643 55.642 54.000 -0.002 0.000 0.769 81 D CB -1.026 39.769 40.800 -0.008 0.000 1.025 81 D HN 0.153 8.499 8.370 -0.039 0.000 0.423 82 c N -2.388 116.240 118.600 0.047 0.000 3.115 82 c HA -0.044 4.558 4.570 0.052 0.000 0.281 82 c C -0.758 173.376 174.090 0.074 0.000 2.312 82 c CA 0.079 56.447 56.329 0.066 0.000 1.650 82 c CB 1.352 43.920 42.510 0.097 0.000 1.514 82 c HN -0.463 7.798 8.230 0.053 0.000 0.707 83 E N -0.919 119.338 120.200 0.096 0.000 2.735 83 E HA -0.365 4.053 4.350 0.113 0.000 0.261 83 E C -0.486 176.165 176.600 0.085 0.000 1.137 83 E CA 1.121 57.577 56.400 0.093 0.000 0.754 83 E CB -1.622 28.120 29.700 0.071 0.000 1.352 83 E HN 0.250 8.675 8.360 0.108 0.000 0.430 84 G N -4.918 103.940 108.800 0.097 0.000 2.645 84 G HA2 0.094 4.089 3.960 0.058 0.000 0.292 84 G HA3 0.094 4.083 3.960 0.047 0.000 0.292 84 G C -1.796 173.160 174.900 0.094 0.000 1.415 84 G CA -0.227 44.916 45.100 0.072 0.000 0.785 84 G HN -0.680 7.617 8.290 0.114 0.061 0.483 85 K N -1.417 119.014 120.400 0.051 0.000 2.629 85 K HA 0.271 4.660 4.320 0.116 0.000 0.239 85 K C 1.053 177.673 176.600 0.033 0.000 1.102 85 K CA -0.038 56.283 56.287 0.058 0.000 1.019 85 K CB 0.799 33.297 32.500 -0.004 0.000 1.481 85 K HN 0.100 8.361 8.250 0.017 0.000 0.455 86 D N -2.294 118.110 120.400 0.006 0.000 4.565 86 D HA -0.374 4.261 4.640 -0.008 0.000 0.225 86 D C -1.546 174.756 176.300 0.004 0.000 0.678 86 D CA 2.342 56.342 54.000 0.001 0.000 1.701 86 D CB -0.407 40.396 40.800 0.005 0.000 1.028 86 D HN -0.018 8.346 8.370 -0.011 0.000 0.400 87 A N 1.202 124.029 122.820 0.012 0.000 2.483 87 A HA 0.368 4.691 4.320 0.006 0.000 0.308 87 A C -1.151 176.443 177.584 0.017 0.000 1.291 87 A CA -0.971 51.071 52.037 0.009 0.000 0.774 87 A CB 1.012 20.014 19.000 0.004 0.000 1.134 87 A HN -0.403 7.739 8.150 0.016 0.018 0.471 88 G N 0.880 109.694 108.800 0.024 0.000 2.588 88 G HA2 0.149 4.127 3.960 0.029 0.000 0.312 88 G HA3 0.149 4.366 3.960 0.072 -0.214 0.312 88 G C -2.188 172.709 174.900 -0.005 0.000 1.257 88 G CA -0.696 44.424 45.100 0.033 0.000 0.994 88 G HN 0.120 8.422 8.290 0.021 0.000 0.498 89 N N 5.753 124.432 118.700 -0.035 0.000 2.537 89 N HA 0.163 5.056 4.740 -0.113 -0.221 0.281 89 N C -2.422 173.034 175.510 -0.089 0.000 1.097 89 N CA 0.437 53.441 53.050 -0.076 0.000 0.964 89 N CB 3.080 41.535 38.487 -0.053 0.000 1.588 89 N HN 0.192 8.559 8.380 -0.023 0.000 0.511 90 A N 5.338 128.067 122.820 -0.151 0.000 2.679 90 A HA 0.234 4.513 4.320 -0.069 0.000 0.288 90 A C -1.862 175.636 177.584 -0.143 0.000 1.160 90 A CA 0.272 52.238 52.037 -0.119 0.000 0.763 90 A CB 1.777 20.726 19.000 -0.086 0.000 1.270 90 A HN 0.746 9.107 8.150 -0.222 -0.344 0.417 91 A N 3.742 126.504 122.820 -0.098 0.000 2.923 91 A HA 0.216 4.460 4.320 -0.125 0.000 0.306 91 A C -0.738 176.804 177.584 -0.070 0.000 1.542 91 A CA -0.419 51.561 52.037 -0.095 0.000 1.225 91 A CB -0.833 18.117 19.000 -0.083 0.000 1.147 91 A HN 0.694 8.799 8.150 -0.075 0.000 0.542 92 G N 1.305 110.075 108.800 -0.050 0.000 3.581 92 G HA2 0.101 3.992 3.960 -0.114 0.000 0.248 92 G HA3 0.101 4.082 3.960 0.035 0.000 0.248 92 G C -0.830 173.966 174.900 -0.174 0.000 1.037 92 G CA 0.385 45.448 45.100 -0.061 0.000 0.902 92 G HN -0.282 7.949 8.290 -0.040 0.035 0.512 93 T N 0.931 115.452 114.554 -0.055 0.000 2.751 93 T HA -0.227 4.278 4.350 0.259 0.000 0.290 93 T C 0.980 175.539 174.700 -0.235 0.000 0.919 93 T CA 1.151 63.270 62.100 0.032 0.000 1.136 93 T CB -0.869 68.126 68.868 0.211 0.000 0.875 93 T HN -0.578 7.640 8.240 -0.036 0.000 0.532 94 G N 7.030 115.482 108.800 -0.581 0.000 2.203 94 G HA2 -0.426 3.276 3.960 -0.431 0.000 0.263 94 G HA3 -0.426 3.431 3.960 -0.173 0.000 0.263 94 G C -0.964 173.635 174.900 -0.501 0.000 1.012 94 G CA 1.084 45.902 45.100 -0.470 0.000 0.749 94 G HN 0.185 8.156 8.290 -0.575 -0.026 0.512 95 D N -0.976 119.000 120.400 -0.706 0.000 2.240 95 D HA -0.095 4.398 4.640 -0.245 0.000 0.206 95 D C -0.189 175.939 176.300 -0.285 0.000 0.963 95 D CA 1.570 55.347 54.000 -0.371 0.000 0.863 95 D CB 1.237 41.877 40.800 -0.266 0.000 0.973 95 D HN -0.295 7.285 8.370 -1.103 0.128 0.501 96 E N -0.474 119.501 120.200 -0.376 0.000 2.313 96 E HA 0.060 4.387 4.350 -0.038 0.000 0.272 96 E C -1.473 175.146 176.600 0.032 0.000 1.038 96 E CA 0.390 56.759 56.400 -0.051 0.000 0.863 96 E CB 0.807 30.631 29.700 0.206 0.000 1.060 96 E HN -0.272 7.569 8.360 -0.865 0.000 0.402 97 S N 0.411 116.141 115.700 0.050 0.000 3.715 97 S HA -0.268 4.228 4.470 0.043 0.000 0.677 97 S C -1.286 173.330 174.600 0.025 0.000 0.537 97 S CA 0.530 58.765 58.200 0.057 0.000 1.443 97 S CB -0.313 62.956 63.200 0.114 0.000 0.888 97 S HN 0.372 8.703 8.310 0.034 0.000 1.014 98 D N 5.463 125.870 120.400 0.011 0.000 2.280 98 D HA 0.133 4.913 4.640 -0.005 -0.142 0.243 98 D C -0.715 175.591 176.300 0.011 0.000 1.129 98 D CA 0.114 54.115 54.000 0.002 0.000 0.848 98 D CB 1.425 42.221 40.800 -0.006 0.000 1.107 98 D HN 0.125 8.502 8.370 0.011 0.000 0.471 99 E N 4.322 124.529 120.200 0.013 0.000 2.176 99 E HA -0.046 4.313 4.350 0.016 0.000 0.194 99 E C 0.014 176.621 176.600 0.010 0.000 0.947 99 E CA 0.827 57.236 56.400 0.016 0.000 0.960 99 E CB 1.293 31.007 29.700 0.024 0.000 1.002 99 E HN -0.000 8.251 8.360 0.010 0.115 0.479 100 V N 0.778 120.697 119.914 0.009 0.000 2.326 100 V HA -0.092 4.032 4.120 0.007 0.000 0.237 100 V C 0.807 176.902 176.094 0.001 0.000 1.044 100 V CA 2.318 64.622 62.300 0.006 0.000 1.035 100 V CB 0.585 32.412 31.823 0.007 0.000 0.675 100 V HN -0.325 7.713 8.190 0.010 0.158 0.470 101 D N -1.937 118.462 120.400 -0.002 0.000 2.949 101 D HA -0.051 4.586 4.640 -0.005 0.000 0.247 101 D C 0.338 176.631 176.300 -0.011 0.000 1.552 101 D CA 0.976 54.972 54.000 -0.006 0.000 1.231 101 D CB 0.986 41.782 40.800 -0.007 0.000 0.990 101 D HN -0.349 7.917 8.370 -0.001 0.104 0.270 102 E N -1.226 118.964 120.200 -0.016 0.000 2.526 102 E HA 0.090 4.632 4.350 -0.025 -0.207 0.208 102 E C -1.250 175.333 176.600 -0.029 0.000 0.997 102 E CA 0.010 56.394 56.400 -0.026 0.000 0.961 102 E CB 1.122 30.801 29.700 -0.034 0.000 1.030 102 E HN 0.215 8.566 8.360 -0.016 0.000 0.483 103 D N 0.000 120.390 120.400 -0.016 0.000 6.856 103 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 103 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 103 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 103 D HN 0.000 8.301 8.370 -0.012 0.062 0.683