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 2ecy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFVK TVEDKYKCEK CHLVLCSPKQ TECGHRFCES CMAALLSSSS DATA SEQUENCE PKCTACQESI VKDKVF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.218 116.915 115.700 -0.006 0.000 2.736 2 S HA 0.431 4.891 4.470 -0.016 0.000 0.285 2 S C -1.487 173.104 174.600 -0.015 0.000 1.163 2 S CA 0.513 58.706 58.200 -0.012 0.000 1.025 2 S CB 0.896 64.089 63.200 -0.012 0.000 1.030 2 S HN -0.391 7.918 8.310 -0.003 0.000 0.486 3 S N 3.007 118.690 115.700 -0.028 0.000 2.586 3 S HA 0.084 4.528 4.470 -0.042 0.000 0.277 3 S C -0.456 174.094 174.600 -0.084 0.000 1.131 3 S CA 0.523 58.699 58.200 -0.042 0.000 0.848 3 S CB 0.792 63.984 63.200 -0.014 0.000 1.091 3 S HN 0.060 8.351 8.310 -0.031 0.000 0.453 4 G N 1.297 110.007 108.800 -0.150 0.000 2.720 4 G HA2 -0.106 3.744 3.960 -0.184 0.000 0.237 4 G HA3 -0.106 3.630 3.960 -0.374 0.000 0.237 4 G C -0.840 173.911 174.900 -0.248 0.000 1.239 4 G CA 0.555 45.507 45.100 -0.246 0.000 0.847 4 G HN 0.081 8.287 8.290 -0.139 0.000 0.593 5 S N -1.912 113.645 115.700 -0.237 0.000 2.874 5 S HA -0.032 4.369 4.470 -0.114 0.000 0.271 5 S C 0.251 174.778 174.600 -0.123 0.000 1.061 5 S CA 0.043 58.159 58.200 -0.141 0.000 1.029 5 S CB 0.530 63.690 63.200 -0.068 0.000 0.925 5 S HN 0.413 8.581 8.310 -0.237 0.000 0.459 6 S N 4.792 120.410 115.700 -0.135 0.000 2.411 6 S HA 0.179 4.629 4.470 -0.034 0.000 0.304 6 S C 0.592 175.135 174.600 -0.096 0.000 1.098 6 S CA -0.368 57.784 58.200 -0.079 0.000 1.068 6 S CB -0.386 62.779 63.200 -0.058 0.000 1.032 6 S HN -0.283 7.936 8.310 -0.151 0.000 0.511 7 G N 4.774 113.576 108.800 0.003 0.000 2.914 7 G HA2 -0.321 3.812 3.960 0.288 0.000 0.254 7 G HA3 -0.321 3.690 3.960 0.085 0.000 0.254 7 G C -1.950 172.960 174.900 0.017 0.000 1.449 7 G CA -0.193 44.981 45.100 0.124 0.000 0.925 7 G HN 0.091 8.410 8.290 0.049 0.000 0.555 8 F N -0.482 119.464 119.950 -0.007 0.000 2.810 8 F HA 0.249 4.773 4.527 -0.006 0.000 0.353 8 F C -0.699 175.096 175.800 -0.007 0.000 1.227 8 F CA -0.769 57.227 58.000 -0.007 0.000 1.210 8 F CB 0.239 39.235 39.000 -0.006 0.000 1.039 8 F HN -0.246 8.275 8.300 0.368 0.000 0.509 9 V N 2.766 122.742 119.914 0.104 0.000 2.398 9 V HA 0.176 4.339 4.120 0.072 0.000 0.286 9 V C -0.990 175.116 176.094 0.021 0.000 1.026 9 V CA -1.007 61.330 62.300 0.060 0.000 0.868 9 V CB 1.134 32.984 31.823 0.045 0.000 0.982 9 V HN -0.269 7.964 8.190 0.073 0.000 0.443 10 K N 6.894 127.305 120.400 0.019 0.000 2.182 10 K HA 0.263 4.580 4.320 -0.005 0.000 0.262 10 K C -1.229 175.373 176.600 0.004 0.000 0.957 10 K CA -0.463 55.826 56.287 0.004 0.000 0.842 10 K CB 0.795 33.298 32.500 0.005 0.000 1.099 10 K HN 0.361 8.628 8.250 0.029 0.000 0.438 11 T N -0.656 113.898 114.554 -0.000 0.000 0.541 11 T HA -0.437 3.914 4.350 0.001 0.000 0.774 11 T C -1.087 173.613 174.700 -0.000 0.000 0.992 11 T CA 0.268 62.368 62.100 0.001 0.000 4.077 11 T CB 0.105 68.975 68.868 0.003 0.000 2.303 11 T HN 0.289 8.527 8.240 -0.004 0.000 0.398 12 V N 2.367 122.281 119.914 0.000 0.000 2.425 12 V HA -0.156 3.960 4.120 -0.007 0.000 0.276 12 V C -0.205 175.881 176.094 -0.012 0.000 1.017 12 V CA 0.846 63.143 62.300 -0.005 0.000 1.062 12 V CB 0.307 32.131 31.823 0.002 0.000 0.997 12 V HN 0.063 8.255 8.190 0.003 0.000 0.476 13 E N 9.866 130.054 120.200 -0.019 0.000 2.597 13 E HA 0.186 4.523 4.350 -0.021 0.000 0.235 13 E C -1.616 174.955 176.600 -0.049 0.000 1.155 13 E CA -0.676 55.709 56.400 -0.025 0.000 1.199 13 E CB -1.075 28.617 29.700 -0.015 0.000 1.409 13 E HN 0.361 8.710 8.360 -0.018 0.000 0.453 14 D N -0.016 120.342 120.400 -0.070 0.000 2.751 14 D HA 0.031 4.601 4.640 -0.117 0.000 0.236 14 D C -1.968 174.224 176.300 -0.180 0.000 1.196 14 D CA 0.236 54.159 54.000 -0.129 0.000 0.741 14 D CB 1.605 42.314 40.800 -0.152 0.000 1.474 14 D HN -0.531 7.758 8.370 -0.055 0.048 0.452 15 K N -0.985 119.259 120.400 -0.259 0.000 2.373 15 K HA 0.241 4.374 4.320 -0.312 0.000 0.274 15 K C -2.039 174.288 176.600 -0.455 0.000 1.024 15 K CA -0.859 55.259 56.287 -0.282 0.000 0.867 15 K CB 1.608 34.074 32.500 -0.057 0.000 1.524 15 K HN -0.029 8.076 8.250 -0.241 0.000 0.406 16 Y N -2.445 117.859 120.300 0.007 0.000 2.650 16 Y HA 0.287 4.836 4.550 -0.002 0.000 0.331 16 Y C -1.427 174.474 175.900 0.003 0.000 1.082 16 Y CA -1.581 56.521 58.100 0.004 0.000 1.171 16 Y CB 3.715 42.181 38.460 0.010 0.000 1.326 16 Y HN 0.372 8.772 8.280 0.200 0.000 0.513 17 K N 0.046 120.546 120.400 0.166 0.000 2.542 17 K HA 0.324 4.844 4.320 0.086 -0.149 0.259 17 K C -1.726 174.885 176.600 0.018 0.000 0.932 17 K CA -1.482 54.854 56.287 0.082 0.000 0.820 17 K CB 3.448 35.984 32.500 0.060 0.000 1.345 17 K HN 0.053 8.421 8.250 0.198 0.000 0.432 18 C N 6.052 125.346 119.300 -0.010 0.000 2.642 18 C HA -0.163 4.328 4.460 -0.174 -0.136 0.420 18 C C 0.693 175.534 174.990 -0.248 0.000 1.349 18 C CA 0.272 59.216 59.018 -0.123 0.000 1.821 18 C CB 1.311 29.038 27.740 -0.021 0.000 2.637 18 C HN 0.611 8.785 8.230 0.024 0.070 0.605 19 E N 6.557 126.319 120.200 -0.730 0.000 2.321 19 E HA -0.026 4.158 4.350 -0.277 0.000 0.189 19 E C -0.528 175.877 176.600 -0.324 0.000 1.125 19 E CA 0.214 56.224 56.400 -0.650 0.000 1.005 19 E CB -1.233 27.870 29.700 -0.995 0.000 1.140 19 E HN 0.380 7.896 8.360 -1.250 0.095 0.457 20 K N -3.132 117.215 120.400 -0.088 0.000 2.638 20 K HA 0.245 4.664 4.320 0.165 0.000 0.207 20 K C 0.034 176.611 176.600 -0.039 0.000 1.429 20 K CA 1.587 57.946 56.287 0.119 0.000 0.957 20 K CB 2.254 34.934 32.500 0.299 0.000 1.733 20 K HN -0.610 7.428 8.250 -0.137 0.130 0.474 21 C N -4.078 115.107 119.300 -0.191 0.000 2.906 21 C HA 0.400 4.371 4.460 -0.815 0.000 0.274 21 C C 0.138 174.622 174.990 -0.842 0.000 1.257 21 C CA -1.779 56.895 59.018 -0.573 0.000 1.695 21 C CB -0.204 27.386 27.740 -0.249 0.000 1.958 21 C HN -0.406 7.784 8.230 -0.067 0.000 0.619 22 H N -4.418 114.643 119.070 -0.015 0.000 2.861 22 H HA -0.494 4.216 4.556 -0.041 -0.178 0.289 22 H C -1.154 174.172 175.328 -0.003 0.000 1.176 22 H CA -0.201 55.834 56.048 -0.020 0.000 1.146 22 H CB -3.331 26.423 29.762 -0.013 0.000 1.330 22 H HN -0.296 7.883 8.280 -0.051 0.070 0.379 23 L N 0.154 121.381 121.223 0.007 0.000 2.456 23 L HA -0.056 4.296 4.340 0.020 0.000 0.277 23 L C 0.092 176.990 176.870 0.047 0.000 1.124 23 L CA 0.105 54.956 54.840 0.018 0.000 0.880 23 L CB -0.720 41.341 42.059 0.002 0.000 1.192 23 L HN -0.643 7.525 8.230 -0.041 0.037 0.463 24 V N 7.533 127.479 119.914 0.053 0.000 2.450 24 V HA -0.133 4.234 4.120 0.073 -0.202 0.281 24 V C -0.111 176.027 176.094 0.073 0.000 1.019 24 V CA 1.262 63.600 62.300 0.063 0.000 1.062 24 V CB -0.199 31.652 31.823 0.047 0.000 0.979 24 V HN 0.282 8.501 8.190 0.048 0.000 0.477 25 L N 4.930 126.219 121.223 0.110 0.000 2.279 25 L HA 0.579 4.971 4.340 0.087 0.000 0.262 25 L C -0.568 176.421 176.870 0.198 0.000 1.019 25 L CA -1.681 53.230 54.840 0.118 0.000 0.823 25 L CB 2.748 44.861 42.059 0.091 0.000 1.358 25 L HN 0.314 8.491 8.230 0.137 0.135 0.432 26 C N -1.887 117.512 119.300 0.165 0.000 2.525 26 C HA 0.052 4.699 4.460 0.310 0.000 0.291 26 C C 0.509 175.624 174.990 0.209 0.000 1.351 26 C CA 1.159 60.313 59.018 0.227 0.000 1.771 26 C CB 0.295 28.111 27.740 0.128 0.000 2.177 26 C HN 0.295 8.590 8.230 0.108 0.000 0.510 27 S N -0.868 114.860 115.700 0.046 0.000 2.259 27 S HA 0.411 4.758 4.470 -0.204 0.000 0.181 27 S C -2.194 172.340 174.600 -0.111 0.000 1.589 27 S CA -3.101 55.050 58.200 -0.081 0.000 1.234 27 S CB 0.227 63.416 63.200 -0.018 0.000 1.119 27 S HN -0.468 7.875 8.310 0.056 0.000 0.458 28 P HA 0.149 4.553 4.420 -0.026 0.000 0.306 28 P C -0.726 176.536 177.300 -0.064 0.000 1.301 28 P CA -0.148 62.885 63.100 -0.112 0.000 0.744 28 P CB 0.951 32.565 31.700 -0.143 0.000 1.400 29 K N -2.662 117.749 120.400 0.018 0.000 3.205 29 K HA 0.341 4.580 4.320 0.051 0.111 0.202 29 K C -1.475 175.195 176.600 0.116 0.000 1.160 29 K CA -1.608 54.718 56.287 0.065 0.000 0.995 29 K CB -0.047 32.497 32.500 0.074 0.000 1.041 29 K HN -0.003 8.279 8.250 0.054 0.000 0.507 30 Q N 0.559 120.406 119.800 0.079 0.000 2.687 30 Q HA -0.291 4.339 4.340 0.114 -0.221 0.341 30 Q C 1.579 177.680 176.000 0.167 0.000 1.074 30 Q CA 1.307 57.172 55.803 0.102 0.000 1.115 30 Q CB 0.216 28.970 28.738 0.027 0.000 0.996 30 Q HN -0.190 8.080 8.270 -0.001 0.000 0.397 31 T N 5.038 119.700 114.554 0.180 0.000 3.449 31 T HA -0.150 4.296 4.350 0.160 0.000 0.387 31 T C 0.258 175.043 174.700 0.142 0.000 1.222 31 T CA 0.372 62.572 62.100 0.167 0.000 1.008 31 T CB 0.836 69.809 68.868 0.174 0.000 1.688 31 T HN -0.003 8.363 8.240 0.209 0.000 0.542 32 E N -0.724 119.547 120.200 0.119 0.000 2.465 32 E HA 0.101 4.503 4.350 0.086 0.000 0.195 32 E C -0.061 176.582 176.600 0.072 0.000 1.028 32 E CA -0.539 55.915 56.400 0.090 0.000 0.899 32 E CB -0.076 29.673 29.700 0.083 0.000 1.032 32 E HN -0.134 8.296 8.360 0.116 0.000 0.468 33 C N -5.258 114.097 119.300 0.092 0.000 3.123 33 C HA 0.563 5.057 4.460 0.058 0.000 0.399 33 C C 1.014 176.016 174.990 0.019 0.000 1.320 33 C CA -0.528 58.540 59.018 0.083 0.000 1.949 33 C CB 3.081 30.921 27.740 0.168 0.000 2.692 33 C HN -0.052 8.164 8.230 0.120 0.086 0.623 34 G N 1.781 110.596 108.800 0.025 0.000 3.330 34 G HA2 -0.218 3.723 3.960 -0.032 0.000 0.197 34 G HA3 -0.218 3.657 3.960 -0.142 0.000 0.197 34 G C -0.830 174.050 174.900 -0.034 0.000 1.284 34 G CA 0.030 45.096 45.100 -0.056 0.000 0.921 34 G HN -0.621 7.722 8.290 0.088 0.000 0.466 35 H N 2.969 122.079 119.070 0.068 0.000 2.942 35 H HA -0.205 4.355 4.556 0.007 0.000 0.384 35 H C -0.835 174.527 175.328 0.057 0.000 1.438 35 H CA 2.897 58.970 56.048 0.042 0.000 1.453 35 H CB 0.603 30.400 29.762 0.058 0.000 1.451 35 H HN -0.519 7.677 8.280 -0.140 0.000 0.604 36 R N -4.035 116.516 120.500 0.084 0.000 2.774 36 R HA 0.136 4.594 4.340 0.196 0.000 0.272 36 R C -2.288 173.902 176.300 -0.184 0.000 1.000 36 R CA -0.279 55.857 56.100 0.060 0.000 0.906 36 R CB 4.059 34.386 30.300 0.044 0.000 1.227 36 R HN 0.355 8.615 8.270 -0.017 0.000 0.468 37 F N -3.535 116.450 119.950 0.057 0.000 2.692 37 F HA 0.271 4.827 4.527 0.049 0.000 0.320 37 F C -1.323 174.491 175.800 0.024 0.000 1.123 37 F CA -1.195 56.830 58.000 0.040 0.000 0.961 37 F CB 4.690 43.707 39.000 0.028 0.000 1.383 37 F HN 0.013 8.470 8.300 0.262 0.000 0.483 38 C N 0.098 119.536 119.300 0.229 0.000 2.362 38 C HA 0.332 4.848 4.460 0.093 0.000 0.363 38 C C 0.905 175.955 174.990 0.100 0.000 1.220 38 C CA -2.005 57.085 59.018 0.120 0.000 2.379 38 C CB 3.095 30.882 27.740 0.079 0.000 2.351 38 C HN 0.206 8.615 8.230 0.298 0.000 0.582 39 E N 3.020 123.255 120.200 0.058 0.000 2.108 39 E HA -0.549 3.820 4.350 0.032 0.000 0.203 39 E C 1.524 178.141 176.600 0.028 0.000 1.022 39 E CA 4.503 60.924 56.400 0.035 0.000 0.823 39 E CB -0.104 29.609 29.700 0.021 0.000 0.744 39 E HN 0.627 9.017 8.360 0.050 0.000 0.456 40 S N 0.037 115.755 115.700 0.030 0.000 2.436 40 S HA -0.258 4.216 4.470 0.008 0.000 0.208 40 S C 2.102 176.713 174.600 0.018 0.000 1.063 40 S CA 3.579 61.791 58.200 0.019 0.000 1.120 40 S CB -0.323 62.887 63.200 0.018 0.000 1.053 40 S HN -0.245 8.086 8.310 0.034 -0.000 0.407 41 C N 2.255 121.582 119.300 0.045 0.000 2.366 41 C HA -0.464 4.002 4.460 0.010 0.000 0.271 41 C C 2.058 177.020 174.990 -0.047 0.000 1.152 41 C CA 3.722 62.765 59.018 0.041 0.000 1.809 41 C CB -1.739 26.117 27.740 0.194 0.000 2.107 41 C HN -0.400 7.865 8.230 0.058 0.000 0.455 42 M N 0.515 120.114 119.600 -0.001 0.000 2.082 42 M HA -0.456 3.916 4.480 -0.181 0.000 0.258 42 M C 1.228 177.481 176.300 -0.077 0.000 1.071 42 M CA 2.614 57.878 55.300 -0.061 0.000 1.103 42 M CB -0.690 31.927 32.600 0.029 0.000 1.307 42 M HN 0.458 8.686 8.290 0.079 0.110 0.409 43 A N -2.534 120.262 122.820 -0.039 0.000 2.024 43 A HA -0.318 3.977 4.320 -0.041 0.000 0.220 43 A C 2.033 179.587 177.584 -0.051 0.000 1.164 43 A CA 2.609 54.622 52.037 -0.039 0.000 0.643 43 A CB -1.098 17.888 19.000 -0.023 0.000 0.806 43 A HN -0.094 7.982 8.150 -0.016 0.064 0.451 44 A N -0.877 121.908 122.820 -0.059 0.000 1.840 44 A HA -0.228 4.065 4.320 -0.046 0.000 0.214 44 A C 2.225 179.757 177.584 -0.086 0.000 1.198 44 A CA 2.455 54.455 52.037 -0.061 0.000 0.608 44 A CB -0.557 18.411 19.000 -0.052 0.000 0.839 44 A HN -0.370 7.598 8.150 -0.055 0.149 0.443 45 L N -1.803 119.337 121.223 -0.139 0.000 1.989 45 L HA -0.508 3.750 4.340 -0.136 0.000 0.211 45 L C 2.558 179.359 176.870 -0.116 0.000 1.071 45 L CA 3.029 57.771 54.840 -0.163 0.000 0.749 45 L CB -0.270 41.612 42.059 -0.295 0.000 0.890 45 L HN -0.208 7.922 8.230 -0.167 0.000 0.431 46 L N -4.814 116.344 121.223 -0.108 0.000 2.129 46 L HA -0.346 3.951 4.340 -0.072 0.000 0.212 46 L C 2.366 179.202 176.870 -0.056 0.000 1.087 46 L CA 2.630 57.426 54.840 -0.074 0.000 0.757 46 L CB -0.383 41.638 42.059 -0.062 0.000 0.896 46 L HN -0.289 7.865 8.230 -0.126 0.000 0.434 47 S N -2.980 112.687 115.700 -0.054 0.000 2.743 47 S HA -0.050 4.399 4.470 -0.036 0.000 0.230 47 S C 0.387 174.964 174.600 -0.039 0.000 0.950 47 S CA 0.500 58.675 58.200 -0.041 0.000 0.976 47 S CB -0.591 62.588 63.200 -0.036 0.000 0.779 47 S HN -0.692 7.442 8.310 -0.063 0.138 0.487 48 S N 0.602 116.275 115.700 -0.046 0.000 2.568 48 S HA 0.252 4.701 4.470 -0.035 0.000 0.232 48 S C -0.231 174.349 174.600 -0.033 0.000 0.975 48 S CA -1.480 56.695 58.200 -0.041 0.000 0.949 48 S CB -0.023 63.146 63.200 -0.051 0.000 0.829 48 S HN -0.199 7.880 8.310 -0.053 0.199 0.479 49 S N 1.479 117.160 115.700 -0.031 0.000 1.577 49 S HA -0.322 4.134 4.470 -0.023 0.000 0.240 49 S C -0.462 174.123 174.600 -0.024 0.000 0.755 49 S CA 2.740 60.925 58.200 -0.024 0.000 1.398 49 S CB -0.873 62.316 63.200 -0.019 0.000 1.552 49 S HN -0.206 8.010 8.310 -0.033 0.075 0.510 50 S N 2.602 118.287 115.700 -0.025 0.000 2.514 50 S HA 0.402 4.860 4.470 -0.019 0.000 0.179 50 S C -2.452 172.130 174.600 -0.031 0.000 1.409 50 S CA -1.579 56.608 58.200 -0.022 0.000 1.138 50 S CB 1.090 64.281 63.200 -0.016 0.000 1.217 50 S HN -0.201 8.027 8.310 -0.026 0.066 0.493 51 P HA 0.142 4.516 4.420 -0.076 0.000 0.271 51 P C -0.814 176.457 177.300 -0.048 0.000 1.233 51 P CA 0.035 63.097 63.100 -0.062 0.000 0.764 51 P CB 0.722 32.377 31.700 -0.075 0.000 0.825 52 K N 4.294 124.663 120.400 -0.052 0.000 2.344 52 K HA 0.105 4.422 4.320 -0.004 0.000 0.229 52 K C -1.488 175.103 176.600 -0.015 0.000 1.112 52 K CA 1.300 57.576 56.287 -0.019 0.000 0.850 52 K CB 1.595 34.092 32.500 -0.005 0.000 1.311 52 K HN 0.342 8.550 8.250 -0.069 0.000 0.448 53 C N -2.649 116.629 119.300 -0.038 0.000 3.005 53 C HA 0.069 4.435 4.460 -0.157 0.000 0.349 53 C C -0.703 174.317 174.990 0.049 0.000 1.032 53 C CA -0.478 58.540 59.018 -0.000 0.000 1.383 53 C CB -0.838 26.991 27.740 0.148 0.000 1.696 53 C HN -0.025 8.176 8.230 -0.048 0.000 0.415 54 T N 5.422 119.995 114.554 0.031 0.000 2.701 54 T HA -0.427 3.948 4.350 0.041 0.000 0.265 54 T C 0.680 175.442 174.700 0.103 0.000 1.032 54 T CA 4.786 66.962 62.100 0.126 0.000 1.158 54 T CB 0.289 69.314 68.868 0.262 0.000 0.854 54 T HN 0.607 8.720 8.240 -0.213 0.000 0.463 55 A N -1.585 121.288 122.820 0.088 0.000 1.836 55 A HA -0.248 3.926 4.320 -0.243 0.000 0.215 55 A C 1.045 178.494 177.584 -0.225 0.000 1.214 55 A CA 2.641 54.478 52.037 -0.332 0.000 0.636 55 A CB -0.224 17.992 19.000 -1.305 0.000 0.847 55 A HN -0.011 8.355 8.150 0.392 0.018 0.451 56 C N -6.113 113.092 119.300 -0.158 0.000 2.964 56 C HA 0.114 4.580 4.460 0.010 0.000 0.358 56 C C -0.302 174.712 174.990 0.040 0.000 1.289 56 C CA -0.610 58.419 59.018 0.018 0.000 1.856 56 C CB 1.890 29.724 27.740 0.157 0.000 2.488 56 C HN -0.461 7.656 8.230 -0.188 0.000 0.604 57 Q N -2.135 117.693 119.800 0.047 0.000 2.222 57 Q HA -0.240 4.123 4.340 0.027 -0.007 0.308 57 Q C -2.240 173.790 176.000 0.051 0.000 1.111 57 Q CA 0.890 56.716 55.803 0.037 0.000 0.691 57 Q CB -1.599 27.151 28.738 0.019 0.000 0.871 57 Q HN 0.030 8.282 8.270 0.054 0.050 0.323 58 E N 0.392 120.628 120.200 0.060 0.000 3.441 58 E HA 0.236 4.616 4.350 0.049 0.000 0.195 58 E C -0.988 175.637 176.600 0.041 0.000 1.172 58 E CA -0.001 56.434 56.400 0.058 0.000 1.457 58 E CB 2.885 32.636 29.700 0.085 0.000 1.388 58 E HN -0.255 8.070 8.360 0.063 0.073 0.551 59 S N -0.730 114.996 115.700 0.044 0.000 2.639 59 S HA 0.170 4.870 4.470 0.010 -0.224 0.319 59 S C -2.364 172.254 174.600 0.030 0.000 0.991 59 S CA 0.431 58.647 58.200 0.027 0.000 0.858 59 S CB 1.319 64.538 63.200 0.031 0.000 1.068 59 S HN -0.248 8.100 8.310 0.064 0.000 0.458 60 I N 6.287 126.856 120.570 -0.000 0.000 2.420 60 I HA 0.295 4.480 4.170 0.026 0.000 0.282 60 I C -2.461 173.647 176.117 -0.014 0.000 1.019 60 I CA -0.526 60.768 61.300 -0.008 0.000 1.130 60 I CB 1.013 38.970 38.000 -0.071 0.000 1.262 60 I HN 0.518 8.622 8.210 -0.015 0.097 0.454 61 V N 5.782 125.698 119.914 0.003 0.000 2.525 61 V HA 0.205 4.312 4.120 -0.022 0.000 0.299 61 V C 0.214 176.294 176.094 -0.024 0.000 1.034 61 V CA -1.493 60.800 62.300 -0.011 0.000 0.863 61 V CB 3.234 35.054 31.823 -0.005 0.000 0.999 61 V HN 0.305 8.511 8.190 0.026 0.000 0.423 62 K N 7.050 127.426 120.400 -0.040 0.000 2.107 62 K HA -0.397 3.890 4.320 -0.054 0.000 0.211 62 K C 0.743 177.280 176.600 -0.105 0.000 1.049 62 K CA 2.972 59.222 56.287 -0.061 0.000 0.927 62 K CB -0.714 31.752 32.500 -0.057 0.000 0.714 62 K HN 0.580 8.807 8.250 -0.038 0.000 0.452 63 D N -2.641 117.705 120.400 -0.092 0.000 2.117 63 D HA -0.157 4.391 4.640 -0.153 0.000 0.197 63 D C 0.787 176.989 176.300 -0.165 0.000 0.987 63 D CA 1.948 55.874 54.000 -0.122 0.000 0.829 63 D CB -0.433 40.324 40.800 -0.072 0.000 0.961 63 D HN 0.146 8.470 8.370 -0.064 0.008 0.460 64 K N -3.686 116.672 120.400 -0.070 0.000 2.444 64 K HA 0.020 4.366 4.320 0.045 0.000 0.193 64 K C 0.237 176.898 176.600 0.102 0.000 1.024 64 K CA -0.849 55.458 56.287 0.032 0.000 1.077 64 K CB 0.031 32.583 32.500 0.086 0.000 0.833 64 K HN -0.163 7.967 8.250 -0.041 0.096 0.517 65 V N 0.126 120.013 119.914 -0.046 0.000 2.743 65 V HA -0.028 4.426 4.120 0.258 -0.180 0.301 65 V C -1.281 174.728 176.094 -0.142 0.000 1.057 65 V CA -1.204 61.130 62.300 0.058 0.000 1.006 65 V CB 1.170 33.006 31.823 0.021 0.000 1.024 65 V HN -0.400 7.513 8.190 -0.108 0.212 0.473 66 F N 0.000 119.939 119.950 -0.018 0.000 2.286 66 F HA 0.000 4.512 4.527 -0.026 0.000 0.279 66 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 66 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 66 F HN 0.000 8.533 8.300 0.389 0.000 0.574