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 2ipa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAIVKATDQS FSAETSEGVV LADFWAPWCG PSKMIAPVLE ELDQEMGDKL DATA SEQUENCE KIVKIDVDEN QETAGKYGVM SIPTLLVLKD GEVVETSVGF KPKEALQELV DATA SEQUENCE NKHL 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 4.469 4.480 -0.019 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 A N -1.452 121.351 122.820 -0.029 0.000 2.583 2 A HA 0.306 4.728 4.320 -0.033 -0.121 0.289 2 A C -1.816 175.744 177.584 -0.040 0.000 1.151 2 A CA -1.213 50.805 52.037 -0.033 0.000 0.695 2 A CB 2.193 21.175 19.000 -0.029 0.000 1.290 2 A HN -0.256 7.875 8.150 -0.030 0.000 0.419 3 I N 0.718 121.258 120.570 -0.049 0.000 2.311 3 I HA -0.128 4.127 4.170 -0.058 -0.119 0.297 3 I C -0.176 175.911 176.117 -0.050 0.000 1.131 3 I CA -0.645 60.620 61.300 -0.060 0.000 1.289 3 I CB -1.149 36.799 38.000 -0.086 0.000 1.446 3 I HN 0.171 8.352 8.210 -0.049 0.000 0.524 4 V N 9.936 129.823 119.914 -0.044 0.000 3.319 4 V HA 0.028 4.132 4.120 -0.027 0.000 0.303 4 V C -1.188 174.890 176.094 -0.026 0.000 1.094 4 V CA 0.208 62.487 62.300 -0.034 0.000 1.106 4 V CB 1.138 32.937 31.823 -0.040 0.000 1.099 4 V HN 0.523 8.684 8.190 -0.049 0.000 0.476 5 K N 1.892 122.288 120.400 -0.006 0.000 2.371 5 K HA 0.556 5.047 4.320 0.022 -0.158 0.251 5 K C -1.599 175.016 176.600 0.025 0.000 0.934 5 K CA -1.851 54.449 56.287 0.021 0.000 0.798 5 K CB 3.007 35.533 32.500 0.044 0.000 1.204 5 K HN -0.052 8.195 8.250 -0.005 0.000 0.427 6 A N 4.646 127.491 122.820 0.042 0.000 2.389 6 A HA 0.541 4.898 4.320 0.062 0.000 0.293 6 A C -2.216 175.421 177.584 0.087 0.000 1.186 6 A CA -1.257 50.824 52.037 0.073 0.000 0.828 6 A CB 2.624 21.696 19.000 0.119 0.000 1.369 6 A HN 0.722 8.899 8.150 0.044 0.000 0.446 7 T N -2.884 111.736 114.554 0.109 0.000 2.637 7 T HA 0.062 4.462 4.350 0.084 0.000 0.303 7 T C -0.693 174.068 174.700 0.102 0.000 1.288 7 T CA -0.815 61.339 62.100 0.089 0.000 1.040 7 T CB 2.565 71.471 68.868 0.063 0.000 1.644 7 T HN -0.259 8.066 8.240 0.142 0.000 0.480 8 D N -0.182 120.259 120.400 0.068 0.000 2.191 8 D HA -0.339 4.323 4.640 0.037 0.000 0.195 8 D C 1.295 177.626 176.300 0.051 0.000 1.003 8 D CA 3.447 57.475 54.000 0.047 0.000 0.867 8 D CB 0.321 41.139 40.800 0.031 0.000 0.926 8 D HN 0.438 8.842 8.370 0.057 0.000 0.450 9 Q N -4.849 114.994 119.800 0.072 0.000 2.279 9 Q HA 0.085 4.474 4.340 0.081 0.000 0.261 9 Q C 1.561 177.631 176.000 0.117 0.000 0.796 9 Q CA 1.377 57.229 55.803 0.081 0.000 0.971 9 Q CB 1.276 30.042 28.738 0.047 0.000 1.179 9 Q HN -0.191 8.092 8.270 0.071 0.029 0.505 10 S N 2.259 118.024 115.700 0.108 0.000 2.469 10 S HA -0.250 4.261 4.470 0.069 0.000 0.238 10 S C 1.555 176.232 174.600 0.129 0.000 0.998 10 S CA 2.495 60.751 58.200 0.093 0.000 0.957 10 S CB -0.466 62.773 63.200 0.065 0.000 0.764 10 S HN -0.169 8.195 8.310 0.090 0.000 0.514 11 F N 3.147 123.111 119.950 0.024 0.000 2.043 11 F HA -0.439 4.103 4.527 0.025 0.000 0.297 11 F C 0.602 176.427 175.800 0.041 0.000 1.118 11 F CA 3.685 61.708 58.000 0.038 0.000 1.202 11 F CB 0.088 39.131 39.000 0.072 0.000 0.965 11 F HN -0.385 8.063 8.300 0.309 0.037 0.482 12 S N -0.436 115.463 115.700 0.332 0.000 2.368 12 S HA -0.374 4.220 4.470 0.208 0.000 0.225 12 S C 1.865 176.497 174.600 0.054 0.000 1.030 12 S CA 2.823 61.140 58.200 0.195 0.000 0.999 12 S CB -0.002 63.309 63.200 0.186 0.000 0.844 12 S HN -0.574 7.979 8.310 0.404 0.000 0.459 13 A N -1.038 121.812 122.820 0.049 0.000 2.076 13 A HA -0.187 4.143 4.320 0.018 0.000 0.220 13 A C 0.960 178.534 177.584 -0.017 0.000 1.160 13 A CA 2.367 54.414 52.037 0.017 0.000 0.653 13 A CB -0.464 18.550 19.000 0.024 0.000 0.801 13 A HN -0.592 7.607 8.150 0.081 0.000 0.455 14 E N -5.241 114.927 120.200 -0.053 0.000 2.415 14 E HA 0.135 4.449 4.350 -0.060 0.000 0.197 14 E C 1.271 177.790 176.600 -0.134 0.000 1.007 14 E CA 0.959 57.304 56.400 -0.091 0.000 0.890 14 E CB 0.990 30.627 29.700 -0.106 0.000 0.891 14 E HN -0.346 7.832 8.360 -0.053 0.151 0.496 15 T N -2.809 111.643 114.554 -0.171 0.000 2.985 15 T HA 0.167 4.416 4.350 -0.168 0.000 0.254 15 T C 1.052 175.710 174.700 -0.070 0.000 1.021 15 T CA 0.995 62.985 62.100 -0.183 0.000 0.957 15 T CB 0.211 68.853 68.868 -0.377 0.000 1.047 15 T HN -0.390 7.639 8.240 -0.164 0.112 0.511 16 S N 1.786 117.466 115.700 -0.032 0.000 2.500 16 S HA -0.279 4.261 4.470 0.016 -0.061 0.239 16 S C -1.077 173.522 174.600 -0.003 0.000 0.989 16 S CA 2.924 61.124 58.200 0.000 0.000 0.951 16 S CB 0.115 63.322 63.200 0.011 0.000 0.759 16 S HN -0.391 7.899 8.310 -0.035 0.000 0.523 17 E N -2.487 117.704 120.200 -0.015 0.000 2.393 17 E HA 0.158 4.507 4.350 -0.002 0.000 0.273 17 E C -0.501 176.090 176.600 -0.015 0.000 0.918 17 E CA -1.110 55.285 56.400 -0.009 0.000 0.773 17 E CB 3.690 33.385 29.700 -0.009 0.000 1.275 17 E HN -0.751 7.525 8.360 -0.029 0.067 0.451 18 G N 0.728 109.524 108.800 -0.007 0.000 2.601 18 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.252 18 G HA3 -0.358 3.594 3.960 -0.013 0.000 0.252 18 G C -2.156 172.742 174.900 -0.003 0.000 1.294 18 G CA 0.105 45.201 45.100 -0.007 0.000 0.912 18 G HN 0.331 8.619 8.290 -0.002 0.000 0.574 19 V N -0.125 119.787 119.914 -0.003 0.000 2.540 19 V HA 0.504 4.767 4.120 0.006 -0.139 0.302 19 V C -1.070 175.017 176.094 -0.011 0.000 1.035 19 V CA -0.421 61.881 62.300 0.004 0.000 0.873 19 V CB 2.199 34.035 31.823 0.022 0.000 0.992 19 V HN 0.221 8.407 8.190 -0.006 0.000 0.428 20 V N 6.254 126.156 119.914 -0.020 0.000 2.808 20 V HA 0.548 4.843 4.120 -0.041 -0.199 0.308 20 V C -2.317 173.758 176.094 -0.032 0.000 1.099 20 V CA -1.022 61.251 62.300 -0.046 0.000 0.920 20 V CB 4.387 36.154 31.823 -0.093 0.000 1.014 20 V HN 1.017 9.201 8.190 -0.011 0.000 0.425 21 L N 7.066 128.274 121.223 -0.025 0.000 2.313 21 L HA 0.537 4.894 4.340 0.028 0.000 0.273 21 L C -2.241 174.633 176.870 0.007 0.000 1.028 21 L CA -1.606 53.239 54.840 0.008 0.000 0.871 21 L CB 2.239 44.306 42.059 0.013 0.000 1.242 21 L HN 0.615 8.824 8.230 -0.034 0.000 0.434 22 A N 7.019 129.867 122.820 0.046 0.000 2.363 22 A HA 0.458 4.949 4.320 -0.029 -0.189 0.270 22 A C -1.802 175.894 177.584 0.186 0.000 1.121 22 A CA -1.338 50.746 52.037 0.078 0.000 0.800 22 A CB 1.926 21.058 19.000 0.219 0.000 1.052 22 A HN 0.819 9.020 8.150 0.084 0.000 0.493 23 D N 2.182 122.623 120.400 0.068 0.000 2.601 23 D HA 0.814 5.846 4.640 0.386 -0.160 0.230 23 D C -1.870 174.462 176.300 0.053 0.000 1.106 23 D CA -1.483 52.632 54.000 0.192 0.000 0.873 23 D CB 4.393 45.270 40.800 0.128 0.000 1.515 23 D HN 0.336 8.671 8.370 -0.058 0.000 0.468 24 F N 0.496 120.594 119.950 0.247 0.000 2.536 24 F HA 0.824 5.732 4.527 0.294 -0.204 0.322 24 F C -1.255 174.736 175.800 0.319 0.000 1.144 24 F CA -1.589 56.568 58.000 0.261 0.000 0.924 24 F CB 3.576 42.676 39.000 0.168 0.000 1.181 24 F HN 0.174 8.807 8.300 0.555 0.000 0.438 25 W N 0.357 121.784 121.300 0.211 0.000 3.107 25 W HA 0.469 5.242 4.660 0.188 0.000 0.331 25 W C -3.530 173.076 176.519 0.146 0.000 1.204 25 W CA -2.269 55.173 57.345 0.163 0.000 1.184 25 W CB 3.125 32.644 29.460 0.098 0.000 1.421 25 W HN 0.712 9.111 8.180 0.364 0.000 0.544 26 A N -1.068 121.578 122.820 -0.290 0.000 2.566 26 A HA 0.408 3.916 4.320 -1.354 0.000 0.290 26 A C -2.672 174.674 177.584 -0.397 0.000 1.071 26 A CA -0.939 50.698 52.037 -0.667 0.000 0.658 26 A CB 1.167 19.947 19.000 -0.366 0.000 1.285 26 A HN -0.359 7.842 8.150 0.085 0.000 0.427 27 P HA -0.138 4.196 4.420 -0.143 0.000 0.222 27 P C 0.635 177.822 177.300 -0.190 0.000 1.142 27 P CA 2.243 65.140 63.100 -0.338 0.000 0.788 27 P CB 0.137 31.574 31.700 -0.438 0.000 0.767 28 W N -2.969 118.303 121.300 -0.048 0.000 2.364 28 W HA -0.200 4.445 4.660 -0.024 0.000 0.281 28 W C 0.390 176.908 176.519 -0.001 0.000 1.219 28 W CA 0.811 58.141 57.345 -0.024 0.000 1.220 28 W CB -0.236 29.207 29.460 -0.028 0.000 1.127 28 W HN -0.185 7.600 8.180 -0.565 0.056 0.556 29 C N -2.542 116.883 119.300 0.209 0.000 2.994 29 C HA 0.360 4.895 4.460 0.125 0.000 0.304 29 C C 1.060 176.110 174.990 0.100 0.000 1.273 29 C CA -1.518 57.588 59.018 0.147 0.000 1.537 29 C CB 2.557 30.392 27.740 0.159 0.000 2.001 29 C HN -0.610 7.679 8.230 0.175 0.047 0.471 30 G N 1.415 110.247 108.800 0.053 0.000 2.394 30 G HA2 -0.139 3.837 3.960 0.026 0.000 0.214 30 G HA3 -0.139 3.807 3.960 -0.024 0.000 0.214 30 G C -1.172 173.727 174.900 -0.002 0.000 1.176 30 G CA 2.763 47.871 45.100 0.012 0.000 0.786 30 G HN 0.659 8.974 8.290 0.043 0.000 0.533 31 P HA -0.265 4.044 4.420 -0.185 0.000 0.218 31 P C 1.638 179.021 177.300 0.139 0.000 1.146 31 P CA 2.587 65.678 63.100 -0.015 0.000 0.820 31 P CB -0.541 31.191 31.700 0.053 0.000 0.778 32 S N -2.957 112.863 115.700 0.201 0.000 2.420 32 S HA -0.389 4.320 4.470 0.398 0.000 0.237 32 S C 0.602 175.366 174.600 0.274 0.000 1.023 32 S CA 3.306 61.707 58.200 0.335 0.000 0.991 32 S CB -0.442 62.988 63.200 0.383 0.000 0.792 32 S HN 0.427 8.825 8.310 0.175 0.017 0.488 33 K N -2.616 117.876 120.400 0.154 0.000 2.399 33 K HA 0.068 4.417 4.320 0.048 0.000 0.204 33 K C -0.075 176.547 176.600 0.037 0.000 1.023 33 K CA 0.536 56.869 56.287 0.077 0.000 1.127 33 K CB -0.002 32.541 32.500 0.072 0.000 0.856 33 K HN -0.120 8.053 8.250 0.121 0.149 0.514 34 M N -1.939 117.696 119.600 0.058 0.000 2.777 34 M HA 0.038 4.556 4.480 0.063 0.000 0.244 34 M C 1.335 177.761 176.300 0.211 0.000 1.457 34 M CA 2.512 57.863 55.300 0.085 0.000 1.174 34 M CB 2.179 34.746 32.600 -0.055 0.000 1.321 34 M HN 0.014 8.163 8.290 0.089 0.194 0.546 35 I N 1.208 121.936 120.570 0.262 0.000 2.361 35 I HA -0.364 3.958 4.170 0.254 0.000 0.251 35 I C 0.739 176.903 176.117 0.080 0.000 1.133 35 I CA 2.468 63.905 61.300 0.228 0.000 1.413 35 I CB 0.124 38.283 38.000 0.265 0.000 1.073 35 I HN 0.579 8.827 8.210 0.245 0.108 0.424 36 A N 0.064 122.889 122.820 0.008 0.000 1.851 36 A HA -0.199 4.021 4.320 -0.166 0.000 0.216 36 A C -0.829 176.704 177.584 -0.085 0.000 1.195 36 A CA 4.824 56.786 52.037 -0.125 0.000 0.622 36 A CB -2.754 16.086 19.000 -0.267 0.000 0.831 36 A HN 0.067 8.234 8.150 0.043 0.009 0.444 37 P HA -0.133 4.256 4.420 -0.050 0.000 0.218 37 P C 1.536 178.833 177.300 -0.005 0.000 1.149 37 P CA 2.139 65.222 63.100 -0.027 0.000 0.817 37 P CB -0.333 31.362 31.700 -0.010 0.000 0.785 38 V N -0.437 119.493 119.914 0.028 0.000 2.332 38 V HA -0.473 3.661 4.120 0.023 0.000 0.248 38 V C 2.374 178.467 176.094 -0.001 0.000 1.055 38 V CA 4.451 66.767 62.300 0.027 0.000 1.038 38 V CB -0.355 31.506 31.823 0.062 0.000 0.651 38 V HN -0.456 7.767 8.190 0.056 0.000 0.450 39 L N -1.549 119.666 121.223 -0.013 0.000 2.109 39 L HA -0.428 3.900 4.340 -0.019 0.000 0.207 39 L C 2.037 178.884 176.870 -0.038 0.000 1.086 39 L CA 3.439 58.263 54.840 -0.028 0.000 0.760 39 L CB -0.541 41.493 42.059 -0.041 0.000 0.910 39 L HN 0.181 8.321 8.230 -0.009 0.084 0.437 40 E N -0.416 119.755 120.200 -0.048 0.000 2.106 40 E HA -0.369 3.951 4.350 -0.049 0.000 0.192 40 E C 2.717 179.299 176.600 -0.031 0.000 0.984 40 E CA 3.457 59.829 56.400 -0.046 0.000 0.806 40 E CB -0.351 29.315 29.700 -0.057 0.000 0.750 40 E HN -0.265 7.989 8.360 -0.054 0.074 0.458 41 E N -1.280 118.907 120.200 -0.022 0.000 2.204 41 E HA -0.217 4.124 4.350 -0.015 0.000 0.194 41 E C 2.688 179.279 176.600 -0.015 0.000 0.989 41 E CA 2.584 58.976 56.400 -0.015 0.000 0.824 41 E CB -0.269 29.427 29.700 -0.006 0.000 0.756 41 E HN 0.155 8.503 8.360 -0.021 0.000 0.477 42 L N 1.463 122.676 121.223 -0.017 0.000 2.068 42 L HA -0.167 4.164 4.340 -0.015 0.000 0.204 42 L C 0.781 177.640 176.870 -0.018 0.000 1.076 42 L CA 3.142 57.972 54.840 -0.017 0.000 0.753 42 L CB -0.081 41.968 42.059 -0.017 0.000 0.910 42 L HN -0.280 7.791 8.230 -0.019 0.147 0.439 43 D N -0.612 119.775 120.400 -0.022 0.000 2.117 43 D HA -0.341 4.286 4.640 -0.021 0.000 0.197 43 D C 2.255 178.543 176.300 -0.020 0.000 0.987 43 D CA 3.785 57.772 54.000 -0.023 0.000 0.829 43 D CB 0.261 41.043 40.800 -0.030 0.000 0.961 43 D HN 0.118 8.473 8.370 -0.026 0.000 0.460 44 Q N -3.146 116.643 119.800 -0.020 0.000 2.488 44 Q HA -0.140 4.190 4.340 -0.017 0.000 0.211 44 Q C 1.241 177.233 176.000 -0.014 0.000 0.967 44 Q CA 2.278 58.071 55.803 -0.017 0.000 0.926 44 Q CB -0.234 28.493 28.738 -0.017 0.000 0.992 44 Q HN -0.271 7.986 8.270 -0.022 0.000 0.506 45 E N 0.516 120.708 120.200 -0.013 0.000 2.132 45 E HA -0.029 4.315 4.350 -0.011 0.000 0.193 45 E C 0.702 177.295 176.600 -0.011 0.000 0.951 45 E CA 1.273 57.666 56.400 -0.012 0.000 0.843 45 E CB 1.510 31.203 29.700 -0.011 0.000 0.807 45 E HN -0.431 7.742 8.360 -0.015 0.179 0.467 46 M N -7.677 111.916 119.600 -0.012 0.000 2.414 46 M HA 0.525 4.999 4.480 -0.011 0.000 0.393 46 M C 1.592 177.885 176.300 -0.012 0.000 1.055 46 M CA -0.486 54.808 55.300 -0.011 0.000 0.937 46 M CB 2.065 34.658 32.600 -0.010 0.000 1.631 46 M HN 0.072 8.354 8.290 -0.013 0.000 0.567 47 G N 2.125 110.917 108.800 -0.014 0.000 2.501 47 G HA2 -0.375 3.737 3.960 -0.016 0.000 0.220 47 G HA3 -0.375 3.838 3.960 -0.018 -0.264 0.220 47 G C -0.203 174.689 174.900 -0.014 0.000 1.114 47 G CA 2.019 47.110 45.100 -0.016 0.000 0.757 47 G HN 0.093 8.283 8.290 -0.015 0.091 0.559 48 D N -1.584 118.809 120.400 -0.012 0.000 2.221 48 D HA -0.203 4.431 4.640 -0.011 0.000 0.204 48 D C 0.839 177.133 176.300 -0.010 0.000 0.982 48 D CA 2.217 56.211 54.000 -0.011 0.000 0.857 48 D CB 0.086 40.881 40.800 -0.010 0.000 0.934 48 D HN 0.142 8.460 8.370 -0.012 0.044 0.475 49 K N -4.793 115.602 120.400 -0.009 0.000 2.412 49 K HA 0.161 4.477 4.320 -0.007 0.000 0.202 49 K C -0.792 175.804 176.600 -0.007 0.000 1.102 49 K CA -0.578 55.704 56.287 -0.007 0.000 1.027 49 K CB 1.488 33.985 32.500 -0.006 0.000 0.931 49 K HN -0.202 7.894 8.250 -0.010 0.148 0.557 50 L N -0.454 120.762 121.223 -0.010 0.000 2.408 50 L HA 0.222 4.556 4.340 -0.009 0.000 0.268 50 L C -2.270 174.588 176.870 -0.019 0.000 0.986 50 L CA -1.099 53.734 54.840 -0.011 0.000 0.820 50 L CB 3.520 45.574 42.059 -0.008 0.000 1.303 50 L HN -0.798 7.298 8.230 -0.012 0.128 0.411 51 K N 5.354 125.739 120.400 -0.025 0.000 2.130 51 K HA 0.275 4.575 4.320 -0.033 0.000 0.268 51 K C -1.682 174.894 176.600 -0.039 0.000 0.983 51 K CA -0.702 55.564 56.287 -0.035 0.000 0.893 51 K CB 2.336 34.809 32.500 -0.045 0.000 1.066 51 K HN -0.219 8.017 8.250 -0.024 0.000 0.450 52 I N 3.862 124.406 120.570 -0.043 0.000 2.569 52 I HA 0.639 4.957 4.170 -0.039 -0.171 0.296 52 I C -1.598 174.484 176.117 -0.058 0.000 1.028 52 I CA -1.336 59.938 61.300 -0.044 0.000 1.082 52 I CB 3.444 41.422 38.000 -0.037 0.000 1.264 52 I HN -0.399 7.785 8.210 -0.043 0.000 0.429 53 V N 5.312 125.186 119.914 -0.066 0.000 2.925 53 V HA 0.522 4.697 4.120 -0.063 -0.094 0.311 53 V C -1.574 174.479 176.094 -0.069 0.000 1.104 53 V CA -1.773 60.481 62.300 -0.077 0.000 0.954 53 V CB 3.846 35.593 31.823 -0.128 0.000 1.022 53 V HN 0.775 8.932 8.190 -0.055 0.000 0.427 54 K N 2.672 123.043 120.400 -0.048 0.000 2.375 54 K HA 0.806 5.295 4.320 -0.066 -0.209 0.249 54 K C -1.625 174.967 176.600 -0.013 0.000 0.942 54 K CA -1.702 54.574 56.287 -0.018 0.000 0.806 54 K CB 4.405 36.922 32.500 0.028 0.000 1.227 54 K HN 0.196 8.427 8.250 -0.031 0.000 0.430 55 I N 1.807 122.313 120.570 -0.106 0.000 2.389 55 I HA 0.232 4.406 4.170 0.007 0.000 0.288 55 I C -1.523 174.643 176.117 0.082 0.000 0.999 55 I CA -2.763 58.485 61.300 -0.087 0.000 1.129 55 I CB 2.410 40.175 38.000 -0.392 0.000 1.288 55 I HN 0.600 8.698 8.210 -0.187 0.000 0.444 56 D N 8.285 128.725 120.400 0.067 0.000 2.346 56 D HA 0.079 4.424 4.640 -0.811 -0.192 0.260 56 D C 0.626 176.831 176.300 -0.158 0.000 1.252 56 D CA -0.266 53.577 54.000 -0.262 0.000 0.895 56 D CB 0.368 41.066 40.800 -0.170 0.000 1.097 56 D HN 0.486 8.914 8.370 0.095 0.000 0.489 57 V N 2.228 122.061 119.914 -0.134 0.000 3.099 57 V HA 0.096 4.282 4.120 0.111 0.000 0.387 57 V C -1.477 174.704 176.094 0.145 0.000 1.358 57 V CA -0.472 61.881 62.300 0.088 0.000 1.528 57 V CB -1.602 30.357 31.823 0.226 0.000 1.342 57 V HN 0.589 8.497 8.190 -0.284 0.111 0.513 58 D N 1.966 122.361 120.400 -0.009 0.000 2.135 58 D HA 0.186 5.095 4.640 0.186 -0.157 0.318 58 D C 0.608 176.903 176.300 -0.008 0.000 1.109 58 D CA 1.326 55.345 54.000 0.033 0.000 0.952 58 D CB 2.224 42.935 40.800 -0.148 0.000 1.816 58 D HN -0.159 8.224 8.370 -0.106 -0.077 0.528 59 E N -0.820 119.344 120.200 -0.060 0.000 2.076 59 E HA -0.152 4.185 4.350 -0.021 0.000 0.190 59 E C 1.298 177.903 176.600 0.009 0.000 0.979 59 E CA 2.112 58.495 56.400 -0.028 0.000 0.807 59 E CB 1.044 30.722 29.700 -0.037 0.000 0.761 59 E HN -0.062 8.653 8.360 -0.129 -0.432 0.454 60 N N -3.081 115.630 118.700 0.020 0.000 2.305 60 N HA 0.209 4.974 4.740 0.042 0.000 0.248 60 N C -0.724 174.829 175.510 0.071 0.000 1.290 60 N CA -0.176 52.900 53.050 0.044 0.000 0.873 60 N CB 0.780 39.297 38.487 0.049 0.000 1.261 60 N HN -0.048 8.332 8.380 0.000 0.000 0.504 61 Q N 0.192 120.040 119.800 0.080 0.000 2.500 61 Q HA -0.304 4.136 4.340 0.167 0.000 0.213 61 Q C 0.869 176.929 176.000 0.099 0.000 0.974 61 Q CA 2.672 58.546 55.803 0.118 0.000 0.918 61 Q CB -1.026 27.784 28.738 0.121 0.000 0.980 61 Q HN 0.214 8.522 8.270 0.064 0.000 0.505 62 E N 0.998 121.239 120.200 0.069 0.000 2.085 62 E HA -0.352 4.019 4.350 0.034 0.000 0.194 62 E C 2.145 178.770 176.600 0.041 0.000 0.994 62 E CA 3.083 59.509 56.400 0.044 0.000 0.801 62 E CB -0.795 28.924 29.700 0.030 0.000 0.743 62 E HN 0.273 8.589 8.360 0.063 0.082 0.453 63 T N 0.846 115.436 114.554 0.059 0.000 2.746 63 T HA -0.327 3.996 4.350 -0.045 0.000 0.267 63 T C 1.089 175.844 174.700 0.092 0.000 1.039 63 T CA 4.785 66.901 62.100 0.027 0.000 1.142 63 T CB -0.547 68.338 68.868 0.028 0.000 0.866 63 T HN -0.685 7.600 8.240 0.074 0.000 0.444 64 A N 0.347 123.299 122.820 0.220 0.000 1.858 64 A HA -0.179 4.211 4.320 0.117 0.000 0.216 64 A C 2.162 179.765 177.584 0.032 0.000 1.190 64 A CA 2.858 54.995 52.037 0.167 0.000 0.617 64 A CB -0.843 18.308 19.000 0.252 0.000 0.827 64 A HN -0.135 8.045 8.150 0.230 0.107 0.443 65 G N -1.838 106.982 108.800 0.034 0.000 2.440 65 G HA2 -0.426 3.629 3.960 -0.015 0.000 0.218 65 G HA3 -0.426 3.537 3.960 0.005 0.000 0.218 65 G C 1.319 176.218 174.900 -0.001 0.000 1.154 65 G CA 1.603 46.705 45.100 0.003 0.000 0.767 65 G HN 0.155 8.482 8.290 0.062 0.000 0.552 66 K N 0.637 121.034 120.400 -0.005 0.000 2.032 66 K HA -0.325 3.974 4.320 -0.035 0.000 0.209 66 K C 1.549 178.135 176.600 -0.023 0.000 1.048 66 K CA 2.507 58.772 56.287 -0.037 0.000 0.927 66 K CB 0.050 32.505 32.500 -0.075 0.000 0.712 66 K HN -0.337 7.915 8.250 0.003 0.000 0.441 67 Y N -2.445 117.786 120.300 -0.116 0.000 2.439 67 Y HA -0.191 4.293 4.550 -0.110 0.000 0.292 67 Y C 0.561 176.389 175.900 -0.121 0.000 1.130 67 Y CA 0.667 58.687 58.100 -0.133 0.000 1.254 67 Y CB 0.608 38.951 38.460 -0.195 0.000 1.000 67 Y HN -0.424 7.893 8.280 0.062 0.000 0.554 68 G N -2.316 106.517 108.800 0.055 0.000 2.134 68 G HA2 -0.404 3.541 3.960 -0.025 0.000 0.209 68 G HA3 -0.404 3.552 3.960 -0.006 0.000 0.209 68 G C -0.771 174.071 174.900 -0.096 0.000 0.993 68 G CA -0.213 44.876 45.100 -0.019 0.000 0.669 68 G HN -0.370 7.805 8.290 0.037 0.136 0.519 69 V N 1.758 121.575 119.914 -0.162 0.000 2.686 69 V HA -0.101 3.869 4.120 -0.250 0.000 0.295 69 V C -0.557 175.445 176.094 -0.154 0.000 1.055 69 V CA 1.280 63.425 62.300 -0.258 0.000 1.050 69 V CB 0.692 32.178 31.823 -0.560 0.000 0.984 69 V HN 0.017 8.043 8.190 -0.118 0.093 0.482 70 M N 0.629 120.149 119.600 -0.133 0.000 3.401 70 M HA 0.290 4.718 4.480 -0.088 0.000 0.488 70 M C -1.150 175.089 176.300 -0.102 0.000 1.561 70 M CA -0.151 55.087 55.300 -0.103 0.000 0.745 70 M CB -0.234 32.306 32.600 -0.099 0.000 1.531 70 M HN 0.210 8.412 8.290 -0.146 0.000 0.548 71 S N 0.010 115.664 115.700 -0.076 0.000 2.570 71 S HA 0.289 4.726 4.470 -0.055 0.000 0.270 71 S C -1.605 173.009 174.600 0.024 0.000 1.149 71 S CA -1.217 56.957 58.200 -0.044 0.000 0.837 71 S CB 3.052 66.218 63.200 -0.055 0.000 1.124 71 S HN -0.421 7.832 8.310 -0.095 0.000 0.465 72 I N 0.962 121.570 120.570 0.063 0.000 2.582 72 I HA 0.345 4.620 4.170 0.174 0.000 0.292 72 I C -1.197 175.004 176.117 0.139 0.000 1.066 72 I CA -3.596 57.787 61.300 0.138 0.000 1.053 72 I CB 1.686 39.791 38.000 0.175 0.000 1.241 72 I HN 0.342 8.576 8.210 0.039 0.000 0.421 73 P HA 0.327 5.035 4.420 0.263 -0.130 0.272 73 P C -1.168 176.235 177.300 0.172 0.000 1.240 73 P CA -0.704 62.532 63.100 0.226 0.000 0.791 73 P CB 1.095 32.955 31.700 0.266 0.000 0.978 74 T N 0.005 114.685 114.554 0.209 0.000 2.906 74 T HA 0.524 5.064 4.350 0.061 -0.153 0.295 74 T C -1.622 173.240 174.700 0.269 0.000 1.061 74 T CA -0.305 61.861 62.100 0.109 0.000 1.000 74 T CB 3.851 72.642 68.868 -0.127 0.000 1.103 74 T HN -0.243 8.193 8.240 0.326 0.000 0.486 75 L N 2.722 124.048 121.223 0.171 0.000 2.470 75 L HA 0.630 5.360 4.340 0.340 -0.186 0.268 75 L C -2.409 174.544 176.870 0.137 0.000 0.964 75 L CA -0.632 54.335 54.840 0.213 0.000 0.839 75 L CB 4.113 46.246 42.059 0.123 0.000 1.276 75 L HN 0.896 9.158 8.230 0.053 0.000 0.403 76 L N 2.865 124.222 121.223 0.224 0.000 2.343 76 L HA 0.499 4.857 4.340 0.031 0.000 0.278 76 L C -1.458 175.491 176.870 0.131 0.000 0.996 76 L CA -1.198 53.730 54.840 0.146 0.000 0.831 76 L CB 2.214 44.420 42.059 0.245 0.000 1.232 76 L HN 0.916 9.342 8.230 0.327 0.000 0.413 77 V N 4.852 124.795 119.914 0.047 0.000 2.432 77 V HA 0.220 4.479 4.120 0.040 -0.114 0.275 77 V C -1.220 174.879 176.094 0.009 0.000 1.043 77 V CA 0.209 62.522 62.300 0.022 0.000 0.925 77 V CB 0.279 32.096 31.823 -0.011 0.000 0.985 77 V HN 0.827 9.021 8.190 0.006 0.000 0.466 78 L N 7.561 128.795 121.223 0.019 0.000 2.323 78 L HA 0.897 5.419 4.340 0.028 -0.165 0.265 78 L C -1.668 175.208 176.870 0.009 0.000 1.012 78 L CA -1.123 53.731 54.840 0.023 0.000 0.820 78 L CB 4.160 46.238 42.059 0.031 0.000 1.334 78 L HN 1.039 9.276 8.230 0.012 0.000 0.427 79 K N -2.177 118.233 120.400 0.018 0.000 2.498 79 K HA 0.645 5.121 4.320 0.010 -0.151 0.254 79 K C -0.603 176.010 176.600 0.023 0.000 0.933 79 K CA -1.652 54.647 56.287 0.020 0.000 0.806 79 K CB 3.664 36.184 32.500 0.034 0.000 1.301 79 K HN 0.643 8.909 8.250 0.026 0.000 0.432 80 D N 4.194 124.604 120.400 0.016 0.000 2.733 80 D HA -0.465 4.308 4.640 0.011 -0.126 0.232 80 D C 0.256 176.573 176.300 0.027 0.000 1.161 80 D CA 1.488 55.499 54.000 0.018 0.000 0.653 80 D CB -1.177 39.635 40.800 0.020 0.000 1.052 80 D HN 0.699 9.075 8.370 0.009 0.000 0.424 81 G N -4.619 104.201 108.800 0.032 0.000 2.132 81 G HA2 -0.387 3.680 3.960 0.058 0.000 0.234 81 G HA3 -0.387 3.603 3.960 0.049 0.000 0.234 81 G C -1.121 173.832 174.900 0.088 0.000 0.989 81 G CA 0.025 45.159 45.100 0.056 0.000 0.676 81 G HN -0.284 7.996 8.290 0.019 0.022 0.522 82 E N -2.824 117.427 120.200 0.085 0.000 2.340 82 E HA 0.317 4.758 4.350 0.153 0.000 0.273 82 E C -1.513 175.146 176.600 0.099 0.000 0.891 82 E CA -2.139 54.325 56.400 0.107 0.000 0.757 82 E CB 3.372 33.116 29.700 0.073 0.000 1.231 82 E HN -0.411 7.880 8.360 0.061 0.107 0.439 83 V N 3.244 123.233 119.914 0.125 0.000 2.740 83 V HA -0.042 4.294 4.120 0.058 -0.181 0.303 83 V C 0.545 176.628 176.094 -0.019 0.000 1.054 83 V CA 2.045 64.380 62.300 0.059 0.000 1.106 83 V CB 0.432 32.282 31.823 0.044 0.000 0.957 83 V HN 0.674 8.966 8.190 0.170 0.000 0.486 84 V N -0.757 119.096 119.914 -0.103 0.000 3.426 84 V HA 0.376 4.406 4.120 -0.151 0.000 0.271 84 V C -0.410 175.463 176.094 -0.368 0.000 1.530 84 V CA -0.652 61.511 62.300 -0.229 0.000 1.021 84 V CB 2.309 33.964 31.823 -0.280 0.000 0.824 84 V HN 0.838 8.970 8.190 -0.096 0.000 0.432 85 E N -1.720 118.321 120.200 -0.265 0.000 2.413 85 E HA 0.414 4.671 4.350 -0.155 0.000 0.277 85 E C -2.339 174.205 176.600 -0.093 0.000 0.958 85 E CA -1.150 55.141 56.400 -0.182 0.000 0.779 85 E CB 4.844 34.444 29.700 -0.166 0.000 1.278 85 E HN -0.608 7.647 8.360 -0.175 0.000 0.456 86 T N 2.167 116.681 114.554 -0.067 0.000 2.933 86 T HA 0.681 5.138 4.350 -0.062 -0.144 0.305 86 T C -0.784 173.892 174.700 -0.040 0.000 1.092 86 T CA -0.917 61.143 62.100 -0.067 0.000 1.008 86 T CB 2.429 71.237 68.868 -0.100 0.000 1.102 86 T HN 0.241 8.446 8.240 -0.057 0.000 0.469 87 S N 3.282 118.964 115.700 -0.030 0.000 2.543 87 S HA 0.350 4.811 4.470 -0.015 0.000 0.271 87 S C -1.700 172.894 174.600 -0.009 0.000 1.148 87 S CA 0.322 58.515 58.200 -0.011 0.000 0.914 87 S CB 2.938 66.143 63.200 0.008 0.000 1.096 87 S HN 0.695 8.985 8.310 -0.034 0.000 0.471 88 V N 2.897 122.809 119.914 -0.004 0.000 2.724 88 V HA 0.373 4.606 4.120 -0.002 -0.114 0.341 88 V C -0.643 175.471 176.094 0.034 0.000 1.254 88 V CA -1.121 61.177 62.300 -0.004 0.000 1.261 88 V CB 0.889 32.688 31.823 -0.040 0.000 1.445 88 V HN 0.354 8.543 8.190 -0.002 0.000 0.652 89 G N -0.990 107.849 108.800 0.065 0.000 2.579 89 G HA2 0.137 4.173 3.960 0.127 0.000 0.292 89 G HA3 0.137 4.148 3.960 0.086 0.000 0.292 89 G C -1.825 173.160 174.900 0.143 0.000 1.484 89 G CA -0.238 44.926 45.100 0.106 0.000 0.813 89 G HN -0.777 7.551 8.290 0.063 0.000 0.515 90 F N 1.029 121.006 119.950 0.046 0.000 2.553 90 F HA -0.077 4.486 4.527 0.061 0.000 0.356 90 F C -1.268 174.556 175.800 0.039 0.000 1.142 90 F CA 0.690 58.720 58.000 0.050 0.000 1.322 90 F CB 1.080 40.109 39.000 0.049 0.000 1.126 90 F HN 0.068 8.567 8.300 0.331 0.000 0.599 91 K N 5.889 125.727 120.400 -0.937 0.000 2.464 91 K HA 0.417 4.348 4.320 -0.648 0.000 0.253 91 K C -2.843 173.087 176.600 -1.117 0.000 0.933 91 K CA -3.204 52.598 56.287 -0.807 0.000 0.801 91 K CB 1.859 34.160 32.500 -0.332 0.000 1.271 91 K HN -0.013 7.644 8.250 -0.988 0.000 0.430 92 P HA 0.072 4.320 4.420 -0.286 0.000 0.273 92 P C 0.237 177.424 177.300 -0.188 0.000 1.250 92 P CA -0.801 62.100 63.100 -0.333 0.000 0.793 92 P CB 1.140 32.764 31.700 -0.126 0.000 1.011 93 K N 1.741 122.092 120.400 -0.081 0.000 2.020 93 K HA -0.422 3.867 4.320 -0.052 0.000 0.212 93 K C 1.845 178.415 176.600 -0.050 0.000 1.050 93 K CA 3.547 59.805 56.287 -0.049 0.000 0.929 93 K CB -0.613 31.879 32.500 -0.015 0.000 0.714 93 K HN 0.468 8.696 8.250 -0.036 0.000 0.443 94 E N -2.680 117.494 120.200 -0.044 0.000 2.106 94 E HA -0.290 4.218 4.350 -0.028 -0.175 0.192 94 E C 2.385 178.959 176.600 -0.045 0.000 0.984 94 E CA 3.309 59.688 56.400 -0.036 0.000 0.806 94 E CB -0.469 29.215 29.700 -0.026 0.000 0.750 94 E HN 0.467 8.804 8.360 -0.039 0.000 0.458 95 A N -0.304 122.476 122.820 -0.067 0.000 1.930 95 A HA -0.182 4.109 4.320 -0.049 0.000 0.217 95 A C 1.929 179.473 177.584 -0.066 0.000 1.175 95 A CA 2.766 54.761 52.037 -0.070 0.000 0.627 95 A CB -0.612 18.328 19.000 -0.099 0.000 0.815 95 A HN -0.562 7.539 8.150 -0.083 0.000 0.443 96 L N -0.956 120.217 121.223 -0.083 0.000 2.093 96 L HA -0.320 3.988 4.340 -0.053 0.000 0.208 96 L C 1.517 178.370 176.870 -0.028 0.000 1.085 96 L CA 2.787 57.592 54.840 -0.059 0.000 0.755 96 L CB -0.437 41.580 42.059 -0.071 0.000 0.904 96 L HN 0.170 8.335 8.230 -0.108 0.000 0.435 97 Q N -0.750 119.033 119.800 -0.028 0.000 2.124 97 Q HA -0.442 3.891 4.340 -0.011 0.000 0.202 97 Q C 1.998 177.991 176.000 -0.012 0.000 0.977 97 Q CA 3.467 59.260 55.803 -0.017 0.000 0.850 97 Q CB -0.528 28.199 28.738 -0.018 0.000 0.901 97 Q HN 0.402 8.649 8.270 -0.038 0.000 0.429 98 E N 1.165 121.354 120.200 -0.018 0.000 2.077 98 E HA -0.390 3.949 4.350 -0.019 0.000 0.193 98 E C 2.144 178.743 176.600 -0.001 0.000 0.989 98 E CA 2.996 59.386 56.400 -0.016 0.000 0.800 98 E CB 0.019 29.706 29.700 -0.021 0.000 0.746 98 E HN -0.338 8.007 8.360 -0.025 0.000 0.452 99 L N -1.329 119.899 121.223 0.009 0.000 2.043 99 L HA -0.236 4.136 4.340 0.053 0.000 0.212 99 L C 1.343 178.269 176.870 0.093 0.000 1.075 99 L CA 3.090 57.956 54.840 0.044 0.000 0.752 99 L CB -0.159 41.914 42.059 0.023 0.000 0.891 99 L HN -0.165 8.061 8.230 -0.007 0.000 0.432 100 V N -3.490 116.462 119.914 0.064 0.000 2.535 100 V HA -0.321 3.883 4.120 0.141 0.000 0.246 100 V C 1.095 177.227 176.094 0.064 0.000 1.045 100 V CA 2.508 64.858 62.300 0.084 0.000 1.058 100 V CB 0.841 32.693 31.823 0.047 0.000 0.689 100 V HN -0.542 7.667 8.190 0.033 0.000 0.461 101 N N 0.710 119.420 118.700 0.017 0.000 2.272 101 N HA -0.322 4.413 4.740 -0.009 0.000 0.185 101 N C 1.613 177.084 175.510 -0.065 0.000 1.014 101 N CA 2.666 55.706 53.050 -0.016 0.000 0.870 101 N CB -0.007 38.467 38.487 -0.022 0.000 0.975 101 N HN -0.063 8.324 8.380 0.012 0.000 0.433 102 K N -3.626 116.710 120.400 -0.106 0.000 2.218 102 K HA -0.264 3.900 4.320 -0.261 0.000 0.205 102 K C 1.226 177.454 176.600 -0.619 0.000 1.046 102 K CA 2.671 58.758 56.287 -0.334 0.000 0.933 102 K CB 0.288 32.579 32.500 -0.349 0.000 0.728 102 K HN -0.368 7.840 8.250 -0.038 0.019 0.454 103 H N -5.794 113.275 119.070 -0.001 0.000 3.400 103 H HA 0.224 4.782 4.556 0.002 0.000 0.251 103 H C -0.147 175.182 175.328 0.001 0.000 1.040 103 H CA -0.034 56.015 56.048 0.002 0.000 1.175 103 H CB 2.654 32.419 29.762 0.005 0.000 1.487 103 H HN -0.223 7.899 8.280 -0.008 0.153 0.505 104 L N 0.000 121.265 121.223 0.070 0.000 2.949 104 L HA 0.000 4.366 4.340 0.043 0.000 0.249 104 L CA 0.000 54.861 54.840 0.035 0.000 0.813 104 L CB 0.000 42.072 42.059 0.022 0.000 0.961 104 L HN 0.000 8.267 8.230 0.061 0.000 0.502