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 1jgk_19_A DATA FIRST_RESID 1 DATA SEQUENCE MKcKIcNFDT cRAGELKVcA SGEKYcFKES WREARGTRIE RGcAATcPKG DATA SEQUENCE SVYGLYVLcc TTDDcN 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 4.492 4.480 0.020 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 1.203 121.615 120.400 0.021 0.000 2.283 2 K HA 0.530 4.924 4.320 0.021 -0.061 0.257 2 K C -2.579 174.038 176.600 0.027 0.000 1.066 2 K CA -1.302 54.998 56.287 0.021 0.000 0.891 2 K CB 4.193 36.703 32.500 0.016 0.000 1.438 2 K HN -0.146 8.117 8.250 0.021 0.000 0.464 3 c N 0.036 118.652 118.600 0.027 0.000 2.381 3 c HA 0.576 5.465 4.570 0.036 -0.296 0.328 3 c C -0.859 173.247 174.090 0.026 0.000 1.190 3 c CA -1.744 54.604 56.329 0.033 0.000 1.369 3 c CB 1.829 44.364 42.510 0.041 0.000 2.029 3 c HN 0.360 8.478 8.230 0.023 0.126 0.448 4 K N 9.400 129.815 120.400 0.025 0.000 2.339 4 K HA 0.215 4.542 4.320 0.012 0.000 0.286 4 K C -1.574 175.038 176.600 0.020 0.000 1.050 4 K CA -0.221 56.077 56.287 0.018 0.000 0.956 4 K CB 0.760 33.269 32.500 0.015 0.000 0.990 4 K HN -0.113 8.155 8.250 0.030 0.000 0.475 5 I N 5.830 126.407 120.570 0.011 0.000 2.378 5 I HA 0.047 4.228 4.170 0.018 0.000 0.291 5 I C -2.270 173.848 176.117 0.002 0.000 0.992 5 I CA -0.309 60.996 61.300 0.009 0.000 1.154 5 I CB 2.597 40.597 38.000 0.000 0.000 1.315 5 I HN 0.324 8.399 8.210 0.006 0.138 0.448 6 c N 6.956 125.562 118.600 0.010 0.000 2.928 6 c HA 0.141 4.757 4.570 -0.017 -0.056 0.396 6 c C -1.817 172.280 174.090 0.011 0.000 1.052 6 c CA -0.293 56.027 56.329 -0.014 0.000 1.251 6 c CB 1.368 43.845 42.510 -0.056 0.000 1.684 6 c HN 0.551 8.802 8.230 0.035 0.000 0.501 7 N N 4.275 122.988 118.700 0.023 0.000 2.236 7 N HA -0.228 4.584 4.740 0.119 0.000 0.238 7 N C -1.274 174.287 175.510 0.085 0.000 1.244 7 N CA 1.598 54.694 53.050 0.078 0.000 0.848 7 N CB 1.006 39.518 38.487 0.043 0.000 1.094 7 N HN 0.039 8.423 8.380 0.006 0.000 0.448 8 F N 0.299 120.251 119.950 0.004 0.000 2.377 8 F HA -0.079 4.454 4.527 0.011 0.000 0.328 8 F C 0.431 176.239 175.800 0.014 0.000 1.094 8 F CA 2.015 60.023 58.000 0.013 0.000 1.093 8 F CB 1.518 40.533 39.000 0.025 0.000 1.214 8 F HN 0.251 8.763 8.300 0.353 0.000 0.518 9 D N -0.457 119.992 120.400 0.081 0.000 3.046 9 D HA -0.288 4.381 4.640 0.048 0.000 0.210 9 D C -0.741 175.571 176.300 0.021 0.000 1.124 9 D CA 1.776 55.818 54.000 0.069 0.000 0.986 9 D CB -0.297 40.580 40.800 0.128 0.000 1.118 9 D HN 0.363 8.691 8.370 -0.069 0.000 0.416 10 T N -3.002 111.544 114.554 -0.012 0.000 5.111 10 T HA -0.069 4.269 4.350 -0.020 0.000 0.256 10 T C -1.536 173.143 174.700 -0.035 0.000 0.925 10 T CA -0.071 62.020 62.100 -0.016 0.000 0.924 10 T CB 0.508 69.382 68.868 0.011 0.000 0.719 10 T HN -0.568 7.569 8.240 -0.042 0.078 0.384 11 c N 1.973 120.527 118.600 -0.077 0.000 2.292 11 c HA -0.094 4.550 4.570 -0.081 -0.122 0.414 11 c C 1.000 175.062 174.090 -0.047 0.000 1.467 11 c CA 1.393 57.673 56.329 -0.081 0.000 1.409 11 c CB -0.980 41.460 42.510 -0.116 0.000 2.539 11 c HN 0.177 8.343 8.230 -0.106 0.000 0.626 12 R N 4.054 124.536 120.500 -0.030 0.000 2.344 12 R HA 0.085 4.412 4.340 -0.022 0.000 0.209 12 R C -0.328 175.961 176.300 -0.018 0.000 0.886 12 R CA 1.029 57.117 56.100 -0.020 0.000 1.040 12 R CB 0.522 30.814 30.300 -0.012 0.000 1.114 12 R HN 0.309 8.563 8.270 -0.025 0.000 0.547 13 A N -0.483 122.326 122.820 -0.018 0.000 1.997 13 A HA 0.215 4.528 4.320 -0.012 0.000 0.214 13 A C 0.145 177.719 177.584 -0.017 0.000 1.458 13 A CA 0.123 52.151 52.037 -0.014 0.000 0.692 13 A CB 0.510 19.504 19.000 -0.011 0.000 1.145 13 A HN -0.246 7.891 8.150 -0.021 0.000 0.515 14 G N -0.004 108.783 108.800 -0.021 0.000 2.323 14 G HA2 -0.374 3.625 3.960 -0.026 0.000 0.292 14 G HA3 -0.374 3.570 3.960 -0.027 0.000 0.292 14 G C -0.629 174.263 174.900 -0.013 0.000 1.040 14 G CA 0.648 45.735 45.100 -0.023 0.000 0.942 14 G HN -0.288 7.988 8.290 -0.022 0.000 0.506 15 E N -0.935 119.261 120.200 -0.008 0.000 2.109 15 E HA 0.159 4.507 4.350 -0.004 0.000 0.278 15 E C -1.311 175.289 176.600 0.001 0.000 0.954 15 E CA -0.906 55.492 56.400 -0.004 0.000 0.779 15 E CB 2.018 31.717 29.700 -0.003 0.000 1.093 15 E HN -0.192 8.156 8.360 -0.008 0.007 0.401 16 L N 6.345 127.570 121.223 0.002 0.000 2.325 16 L HA 0.663 5.178 4.340 0.010 -0.170 0.279 16 L C -1.135 175.741 176.870 0.008 0.000 1.054 16 L CA -0.490 54.354 54.840 0.007 0.000 0.804 16 L CB 2.049 44.112 42.059 0.007 0.000 1.200 16 L HN 0.480 8.711 8.230 0.001 0.000 0.436 17 K N 4.181 124.589 120.400 0.012 0.000 1.707 17 K HA 0.351 4.676 4.320 0.010 0.000 0.288 17 K C -2.204 174.405 176.600 0.015 0.000 0.837 17 K CA -1.006 55.288 56.287 0.012 0.000 0.495 17 K CB 3.885 36.392 32.500 0.012 0.000 2.907 17 K HN 0.366 8.516 8.250 0.015 0.109 1.026 18 V N -6.105 113.819 119.914 0.016 0.000 3.074 18 V HA 0.354 4.485 4.120 0.020 0.000 0.314 18 V C -1.134 174.973 176.094 0.020 0.000 1.117 18 V CA -1.444 60.867 62.300 0.017 0.000 1.014 18 V CB 2.411 34.241 31.823 0.012 0.000 1.057 18 V HN 0.023 8.221 8.190 0.014 0.000 0.438 19 c N -0.815 117.798 118.600 0.022 0.000 5.041 19 c HA 0.003 4.579 4.570 0.009 0.000 0.302 19 c C -0.999 173.103 174.090 0.021 0.000 0.876 19 c CA 1.043 57.385 56.329 0.021 0.000 2.169 19 c CB 1.357 43.892 42.510 0.040 0.000 1.883 19 c HN 0.681 8.924 8.230 0.021 0.000 0.354 20 A N 2.135 124.982 122.820 0.045 0.000 2.993 20 A HA 0.222 4.814 4.320 0.062 -0.235 0.281 20 A C 0.515 178.120 177.584 0.034 0.000 1.847 20 A CA 0.839 52.910 52.037 0.057 0.000 1.470 20 A CB -1.092 17.957 19.000 0.082 0.000 1.028 20 A HN 0.168 8.349 8.150 0.052 0.000 0.604 21 S N 3.334 119.042 115.700 0.014 0.000 2.483 21 S HA 0.002 4.481 4.470 0.014 0.000 0.221 21 S C 0.681 175.286 174.600 0.009 0.000 1.030 21 S CA 1.017 59.222 58.200 0.009 0.000 0.925 21 S CB 1.536 64.735 63.200 -0.002 0.000 0.795 21 S HN 0.101 8.382 8.310 -0.001 0.029 0.511 22 G N 0.703 109.506 108.800 0.005 0.000 3.468 22 G HA2 -0.143 3.834 3.960 0.028 0.000 0.219 22 G HA3 -0.143 3.821 3.960 0.007 0.000 0.219 22 G C 0.175 175.069 174.900 -0.009 0.000 0.968 22 G CA 0.368 45.474 45.100 0.010 0.000 0.851 22 G HN -0.235 8.053 8.290 -0.005 0.000 0.524 23 E N 0.690 120.864 120.200 -0.044 0.000 2.110 23 E HA 0.033 4.348 4.350 -0.059 0.000 0.193 23 E C 0.073 176.557 176.600 -0.193 0.000 0.950 23 E CA 1.313 57.663 56.400 -0.083 0.000 0.840 23 E CB 0.882 30.537 29.700 -0.075 0.000 0.809 23 E HN -0.121 8.215 8.360 -0.041 0.000 0.465 24 K N -3.677 116.577 120.400 -0.243 0.000 2.316 24 K HA 0.696 4.466 4.320 -0.917 0.000 0.234 24 K C -1.099 175.250 176.600 -0.419 0.000 1.054 24 K CA -1.275 54.686 56.287 -0.543 0.000 0.879 24 K CB 2.599 34.889 32.500 -0.351 0.000 1.252 24 K HN -0.321 7.838 8.250 -0.152 0.000 0.471 25 Y N -6.161 114.152 120.300 0.022 0.000 2.638 25 Y HA 0.388 4.954 4.550 0.027 0.000 0.339 25 Y C -1.345 174.590 175.900 0.059 0.000 1.084 25 Y CA -2.847 55.272 58.100 0.032 0.000 1.068 25 Y CB 1.336 39.809 38.460 0.023 0.000 1.294 25 Y HN 0.204 7.785 8.280 -1.166 0.000 0.480 26 c N -0.666 118.105 118.600 0.285 0.000 2.657 26 c HA 0.125 4.895 4.570 0.186 -0.088 0.404 26 c C -0.743 173.531 174.090 0.307 0.000 1.291 26 c CA 2.315 58.775 56.329 0.218 0.000 2.218 26 c CB -0.100 42.487 42.510 0.128 0.000 2.687 26 c HN 0.327 8.706 8.230 0.249 0.000 0.634 27 F N 5.325 125.325 119.950 0.085 0.000 2.460 27 F HA 0.813 5.519 4.527 0.028 -0.162 0.341 27 F C -2.769 173.036 175.800 0.009 0.000 1.130 27 F CA -2.925 55.103 58.000 0.047 0.000 0.962 27 F CB 3.327 42.368 39.000 0.068 0.000 1.171 27 F HN 1.385 9.708 8.300 0.244 0.123 0.436 28 K N 6.280 126.602 120.400 -0.131 0.000 2.270 28 K HA 0.638 4.813 4.320 -0.496 -0.153 0.255 28 K C -1.759 174.644 176.600 -0.328 0.000 0.936 28 K CA -2.044 54.032 56.287 -0.353 0.000 0.809 28 K CB 3.620 36.038 32.500 -0.137 0.000 1.131 28 K HN 0.873 9.218 8.250 0.157 0.000 0.427 29 E N 3.039 123.030 120.200 -0.348 0.000 2.336 29 E HA 0.617 5.091 4.350 -0.062 -0.162 0.267 29 E C -1.597 174.981 176.600 -0.037 0.000 0.906 29 E CA -2.110 54.225 56.400 -0.109 0.000 0.781 29 E CB 4.693 34.386 29.700 -0.012 0.000 1.261 29 E HN 0.371 8.380 8.360 -0.384 0.121 0.436 30 S N 3.649 119.364 115.700 0.025 0.000 2.461 30 S HA 0.250 4.895 4.470 0.088 -0.122 0.216 30 S C -1.196 173.455 174.600 0.085 0.000 1.201 30 S CA -0.708 57.538 58.200 0.076 0.000 1.171 30 S CB 0.955 64.211 63.200 0.094 0.000 1.169 30 S HN 0.624 8.842 8.310 -0.001 0.091 0.456 31 W N 7.888 129.179 121.300 -0.014 0.000 2.419 31 W HA 0.322 5.145 4.660 -0.034 -0.183 0.312 31 W C -1.253 175.223 176.519 -0.072 0.000 1.323 31 W CA 0.434 57.759 57.345 -0.032 0.000 1.293 31 W CB 1.055 30.511 29.460 -0.008 0.000 1.324 31 W HN 1.102 9.437 8.180 0.344 0.052 0.512 32 R N 8.670 129.168 120.500 -0.003 0.000 2.204 32 R HA 0.098 4.441 4.340 0.005 0.000 0.341 32 R C -1.873 174.494 176.300 0.112 0.000 1.035 32 R CA -0.779 55.280 56.100 -0.069 0.000 0.887 32 R CB 0.753 30.708 30.300 -0.576 0.000 1.114 32 R HN -0.053 8.082 8.270 -0.225 0.000 0.473 33 E N 4.387 124.698 120.200 0.185 0.000 2.281 33 E HA 0.275 4.758 4.350 0.221 0.000 0.262 33 E C -1.003 175.684 176.600 0.144 0.000 0.933 33 E CA -1.956 54.559 56.400 0.192 0.000 0.809 33 E CB 3.388 33.189 29.700 0.168 0.000 1.242 33 E HN -0.217 8.238 8.360 0.157 0.000 0.418 34 A N 1.559 124.456 122.820 0.128 0.000 1.972 34 A HA -0.115 4.271 4.320 0.110 0.000 0.219 34 A C 1.709 179.336 177.584 0.072 0.000 1.169 34 A CA 2.274 54.370 52.037 0.099 0.000 0.635 34 A CB -0.182 18.867 19.000 0.082 0.000 0.810 34 A HN 0.375 8.605 8.150 0.132 0.000 0.446 35 R N -2.034 118.503 120.500 0.062 0.000 2.115 35 R HA -0.106 4.256 4.340 0.036 0.000 0.226 35 R C 0.045 176.372 176.300 0.044 0.000 1.100 35 R CA 0.744 56.869 56.100 0.041 0.000 0.980 35 R CB 0.463 30.778 30.300 0.025 0.000 0.875 35 R HN 0.136 8.430 8.270 0.067 0.017 0.445 36 G N -4.580 104.254 108.800 0.057 0.000 2.321 36 G HA2 -0.013 3.983 3.960 0.060 0.000 0.296 36 G HA3 -0.013 3.973 3.960 0.044 0.000 0.296 36 G C -2.603 172.343 174.900 0.076 0.000 1.287 36 G CA -0.337 44.798 45.100 0.058 0.000 0.846 36 G HN -0.707 7.533 8.290 0.069 0.092 0.508 37 T N -1.607 112.993 114.554 0.076 0.000 2.863 37 T HA 0.893 5.507 4.350 0.120 -0.193 0.285 37 T C -0.395 174.363 174.700 0.097 0.000 1.009 37 T CA -1.964 60.193 62.100 0.096 0.000 0.989 37 T CB 2.040 70.957 68.868 0.083 0.000 1.004 37 T HN 0.096 8.375 8.240 0.066 0.000 0.455 38 R N 3.853 124.432 120.500 0.133 0.000 2.473 38 R HA 0.346 4.736 4.340 0.082 0.000 0.303 38 R C -2.079 174.305 176.300 0.140 0.000 1.002 38 R CA -0.770 55.397 56.100 0.111 0.000 0.884 38 R CB 2.905 33.248 30.300 0.071 0.000 1.173 38 R HN 0.525 8.908 8.270 0.188 0.000 0.464 39 I N 5.467 126.103 120.570 0.111 0.000 2.437 39 I HA 0.316 4.628 4.170 0.085 -0.091 0.298 39 I C -0.702 175.438 176.117 0.039 0.000 0.984 39 I CA -0.525 60.829 61.300 0.090 0.000 1.214 39 I CB 1.888 39.976 38.000 0.146 0.000 1.365 39 I HN 0.430 8.703 8.210 0.105 0.000 0.469 40 E N 4.516 124.696 120.200 -0.034 0.000 2.370 40 E HA 0.359 4.672 4.350 -0.062 0.000 0.259 40 E C -1.633 174.809 176.600 -0.263 0.000 0.947 40 E CA -2.114 54.214 56.400 -0.120 0.000 0.809 40 E CB 3.808 33.437 29.700 -0.118 0.000 1.300 40 E HN 0.565 8.751 8.360 -0.050 0.144 0.419 41 R N -2.480 117.842 120.500 -0.297 0.000 2.766 41 R HA 0.909 5.159 4.340 -0.459 -0.186 0.270 41 R C -0.854 175.286 176.300 -0.267 0.000 1.035 41 R CA -1.977 53.931 56.100 -0.320 0.000 0.911 41 R CB 2.271 32.497 30.300 -0.124 0.000 1.243 41 R HN 0.434 8.573 8.270 -0.219 0.000 0.460 42 G N -2.702 106.009 108.800 -0.148 0.000 2.340 42 G HA2 -0.180 3.789 3.960 0.016 0.000 0.282 42 G HA3 -0.180 3.805 3.960 0.042 0.000 0.282 42 G C -3.217 171.759 174.900 0.128 0.000 1.312 42 G CA -0.187 44.919 45.100 0.010 0.000 0.942 42 G HN -0.453 7.760 8.290 -0.128 0.000 0.495 43 c N 0.752 119.453 118.600 0.168 0.000 2.399 43 c HA 0.911 5.697 4.570 0.189 -0.103 0.348 43 c C -1.060 173.156 174.090 0.209 0.000 1.183 43 c CA -1.732 54.699 56.329 0.171 0.000 2.023 43 c CB 1.480 44.036 42.510 0.076 0.000 2.361 43 c HN 0.141 8.456 8.230 0.141 0.000 0.521 44 A N 1.715 124.627 122.820 0.153 0.000 2.564 44 A HA 0.200 4.524 4.320 0.007 0.000 0.291 44 A C -3.068 174.422 177.584 -0.157 0.000 1.102 44 A CA 0.123 52.193 52.037 0.054 0.000 0.660 44 A CB 2.425 21.466 19.000 0.069 0.000 1.283 44 A HN 0.889 9.123 8.150 0.141 0.000 0.430 45 A N -2.727 120.000 122.820 -0.156 0.000 2.671 45 A HA 0.348 3.897 4.320 -1.285 0.000 0.265 45 A C -0.577 177.046 177.584 0.066 0.000 1.148 45 A CA 1.552 53.350 52.037 -0.398 0.000 0.977 45 A CB 0.543 19.369 19.000 -0.290 0.000 1.242 45 A HN 0.376 8.484 8.150 -0.070 0.000 0.591 46 T N -1.880 112.769 114.554 0.160 0.000 2.999 46 T HA -0.018 4.391 4.350 0.098 0.000 0.247 46 T C -0.052 174.692 174.700 0.073 0.000 1.012 46 T CA -0.326 61.831 62.100 0.094 0.000 1.048 46 T CB 0.641 69.491 68.868 -0.030 0.000 1.020 46 T HN -0.420 7.890 8.240 0.117 0.000 0.478 47 c N 1.746 120.369 118.600 0.040 0.000 3.442 47 c HA -0.070 4.395 4.570 -0.175 0.000 0.288 47 c C -2.026 171.971 174.090 -0.155 0.000 1.238 47 c CA -0.776 55.465 56.329 -0.146 0.000 2.320 47 c CB -1.398 40.919 42.510 -0.322 0.000 1.459 47 c HN 0.079 8.370 8.230 0.102 0.000 0.544 48 P HA 0.155 4.504 4.420 -0.117 0.000 0.277 48 P C -1.397 175.816 177.300 -0.146 0.000 1.276 48 P CA -0.540 62.467 63.100 -0.155 0.000 0.788 48 P CB 1.557 33.150 31.700 -0.180 0.000 1.114 49 K N -3.216 117.113 120.400 -0.118 0.000 2.354 49 K HA 0.219 4.465 4.320 -0.125 0.000 0.238 49 K C 0.154 176.684 176.600 -0.116 0.000 1.068 49 K CA -1.311 54.911 56.287 -0.108 0.000 0.925 49 K CB 1.971 34.427 32.500 -0.073 0.000 1.286 49 K HN -0.198 7.990 8.250 -0.104 0.000 0.500 50 G N -1.563 107.181 108.800 -0.094 0.000 2.890 50 G HA2 0.187 4.056 3.960 -0.200 0.000 0.189 50 G HA3 0.187 4.174 3.960 -0.102 -0.088 0.189 50 G C -1.532 173.304 174.900 -0.106 0.000 1.342 50 G CA -1.423 43.599 45.100 -0.131 0.000 1.026 50 G HN 0.171 8.428 8.290 -0.055 0.000 0.579 51 S N 0.319 115.949 115.700 -0.117 0.000 2.204 51 S HA 0.130 4.573 4.470 -0.045 0.000 0.147 51 S C 0.681 175.270 174.600 -0.019 0.000 1.711 51 S CA -1.356 56.804 58.200 -0.066 0.000 1.274 51 S CB -0.773 62.376 63.200 -0.085 0.000 1.257 51 S HN 0.022 8.236 8.310 -0.161 0.000 0.404 52 V N 4.551 124.471 119.914 0.010 0.000 0.595 52 V HA -0.475 3.676 4.120 0.051 0.000 0.092 52 V C -0.407 175.770 176.094 0.139 0.000 1.786 52 V CA 2.597 64.933 62.300 0.059 0.000 3.384 52 V CB -0.775 31.082 31.823 0.056 0.000 0.670 52 V HN 0.473 8.664 8.190 0.002 0.000 0.691 53 Y N 0.491 120.756 120.300 -0.060 0.000 2.721 53 Y HA 0.076 4.579 4.550 -0.079 0.000 0.284 53 Y C -1.449 174.407 175.900 -0.074 0.000 0.976 53 Y CA -0.718 57.343 58.100 -0.065 0.000 1.142 53 Y CB 0.841 39.275 38.460 -0.044 0.000 1.168 53 Y HN 0.360 8.657 8.280 0.112 0.050 0.615 54 G N -0.742 107.927 108.800 -0.219 0.000 2.714 54 G HA2 0.220 4.085 3.960 -0.159 0.000 0.204 54 G HA3 0.220 4.038 3.960 -0.237 0.000 0.204 54 G C -2.094 172.324 174.900 -0.804 0.000 1.197 54 G CA 0.186 45.097 45.100 -0.316 0.000 0.642 54 G HN -0.416 7.743 8.290 -0.218 0.000 0.849 55 L N -4.198 116.562 121.223 -0.772 0.000 2.442 55 L HA 0.433 4.194 4.340 -1.035 -0.042 0.261 55 L C -2.169 174.487 176.870 -0.357 0.000 1.000 55 L CA -1.169 53.117 54.840 -0.923 0.000 0.882 55 L CB 0.620 41.864 42.059 -1.359 0.000 1.207 55 L HN -0.703 7.224 8.230 -0.505 0.000 0.443 56 Y N 6.200 126.289 120.300 -0.351 0.000 2.585 56 Y HA 0.034 4.461 4.550 -0.206 0.000 0.354 56 Y C -2.118 173.709 175.900 -0.122 0.000 1.024 56 Y CA -0.387 57.581 58.100 -0.221 0.000 1.321 56 Y CB -0.238 38.085 38.460 -0.229 0.000 1.151 56 Y HN 0.392 8.500 8.280 -0.130 0.093 0.525 57 V N 8.828 128.508 119.914 -0.391 0.000 2.581 57 V HA 0.791 5.013 4.120 -0.134 -0.183 0.303 57 V C -2.389 173.486 176.094 -0.364 0.000 1.041 57 V CA -2.774 59.387 62.300 -0.231 0.000 0.907 57 V CB 3.041 34.852 31.823 -0.019 0.000 0.994 57 V HN -0.263 7.752 8.190 -0.291 0.000 0.442 58 L N 6.535 127.624 121.223 -0.223 0.000 2.568 58 L HA 0.414 4.616 4.340 -0.231 0.000 0.257 58 L C -2.316 174.527 176.870 -0.045 0.000 1.024 58 L CA -0.601 54.106 54.840 -0.222 0.000 0.854 58 L CB 5.347 47.184 42.059 -0.371 0.000 1.460 58 L HN 0.654 8.858 8.230 -0.044 0.000 0.409 59 c N -2.479 116.043 118.600 -0.129 0.000 2.563 59 c HA 1.030 5.872 4.570 0.089 -0.219 0.314 59 c C -0.773 173.240 174.090 -0.127 0.000 1.199 59 c CA -3.298 52.967 56.329 -0.106 0.000 1.564 59 c CB 1.149 43.390 42.510 -0.448 0.000 2.173 59 c HN 0.159 8.270 8.230 -0.199 0.000 0.485 60 c N 2.719 121.323 118.600 0.006 0.000 2.667 60 c HA 0.299 4.852 4.570 -0.028 0.000 0.323 60 c C -1.147 173.001 174.090 0.097 0.000 1.214 60 c CA -0.225 56.116 56.329 0.020 0.000 1.721 60 c CB 4.033 46.569 42.510 0.042 0.000 2.275 60 c HN 0.517 8.697 8.230 0.101 0.112 0.491 61 T N 0.938 115.536 114.554 0.074 0.000 4.130 61 T HA 0.165 4.726 4.350 0.136 -0.129 0.262 61 T C -1.730 173.010 174.700 0.067 0.000 0.951 61 T CA -0.151 62.016 62.100 0.110 0.000 1.180 61 T CB 0.120 69.078 68.868 0.149 0.000 1.009 61 T HN 0.234 8.496 8.240 0.038 0.000 0.536 62 T N -0.151 114.435 114.554 0.053 0.000 2.590 62 T HA 0.168 4.541 4.350 0.038 0.000 0.282 62 T C -1.940 172.782 174.700 0.037 0.000 0.989 62 T CA -1.149 60.974 62.100 0.039 0.000 1.091 62 T CB 2.400 71.286 68.868 0.031 0.000 1.460 62 T HN -0.747 7.598 8.240 0.055 -0.072 0.499 63 D N 0.453 120.871 120.400 0.030 0.000 2.472 63 D HA -0.199 4.457 4.640 0.026 0.000 0.237 63 D C 0.993 177.311 176.300 0.031 0.000 1.141 63 D CA 2.631 56.648 54.000 0.028 0.000 0.875 63 D CB 0.705 41.519 40.800 0.023 0.000 1.192 63 D HN 0.019 8.406 8.370 0.027 0.000 0.450 64 D N 4.559 124.976 120.400 0.030 0.000 4.435 64 D HA -0.501 4.156 4.640 0.028 0.000 0.221 64 D C 1.724 178.049 176.300 0.041 0.000 1.021 64 D CA 3.744 57.764 54.000 0.032 0.000 2.165 64 D CB -0.682 40.138 40.800 0.033 0.000 1.159 64 D HN 0.430 8.816 8.370 0.026 0.000 0.408 65 c N 0.773 119.400 118.600 0.046 0.000 2.430 65 c HA -0.287 4.316 4.570 0.056 0.000 0.288 65 c C 0.232 174.356 174.090 0.058 0.000 1.448 65 c CA 0.647 57.007 56.329 0.052 0.000 1.784 65 c CB -1.698 40.840 42.510 0.047 0.000 1.776 65 c HN 0.111 8.334 8.230 0.043 0.033 0.547 66 N N 0.000 118.732 118.700 0.054 0.000 1.763 66 N HA 0.000 4.768 4.740 0.067 0.013 0.220 66 N CA 0.000 53.088 53.050 0.063 0.000 0.885 66 N CB 0.000 38.516 38.487 0.048 0.000 1.341 66 N HN 0.000 8.176 8.380 0.046 0.231 0.667