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 1kq1_1_S DATA FIRST_RESID 6 DATA SEQUENCE NIQDKALENF KANQTEVTVF FLNGFQMKGV IEEYDKYVVS LNSQGKQHLI DATA SEQUENCE YKHAISTYTV E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 6 N C 0.000 175.471 175.510 -0.065 0.000 1.280 6 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 6 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 7 I N 2.720 123.253 120.570 -0.061 0.000 2.179 7 I HA -0.304 3.866 4.170 0.001 0.000 0.242 7 I C 2.629 178.670 176.117 -0.126 0.000 1.088 7 I CA 1.888 63.139 61.300 -0.081 0.000 1.357 7 I CB -0.437 37.530 38.000 -0.054 0.000 1.051 7 I HN 0.451 8.661 8.210 -0.000 0.000 0.409 8 Q N 0.630 120.364 119.800 -0.109 0.000 2.119 8 Q HA -0.208 4.133 4.340 0.001 0.000 0.201 8 Q C 1.406 177.244 176.000 -0.270 0.000 0.972 8 Q CA 1.615 57.317 55.803 -0.168 0.000 0.847 8 Q CB -0.298 28.391 28.738 -0.081 0.000 0.903 8 Q HN 0.398 8.668 8.270 -0.000 0.000 0.433 9 D N 1.071 121.360 120.400 -0.184 0.000 2.117 9 D HA -0.129 4.511 4.640 0.001 0.000 0.197 9 D C 1.690 177.861 176.300 -0.216 0.000 0.987 9 D CA 1.298 55.194 54.000 -0.175 0.000 0.829 9 D CB -0.039 40.737 40.800 -0.041 0.000 0.961 9 D HN 0.150 8.520 8.370 -0.000 0.000 0.460 10 K N 0.854 121.138 120.400 -0.193 0.000 2.097 10 K HA 0.047 4.368 4.320 0.001 0.000 0.205 10 K C 1.840 178.237 176.600 -0.337 0.000 1.050 10 K CA 1.105 57.274 56.287 -0.197 0.000 0.938 10 K CB -0.420 31.992 32.500 -0.147 0.000 0.718 10 K HN 0.040 8.290 8.250 -0.000 0.000 0.442 11 A N 0.278 122.824 122.820 -0.456 0.000 1.898 11 A HA -0.079 4.241 4.320 0.001 0.000 0.216 11 A C 2.158 179.031 177.584 -1.185 0.000 1.181 11 A CA 1.301 52.862 52.037 -0.794 0.000 0.620 11 A CB -0.625 17.946 19.000 -0.716 0.000 0.819 11 A HN 0.264 8.414 8.150 -0.000 0.000 0.442 12 L N -0.045 120.640 121.223 -0.897 0.000 2.093 12 L HA -0.224 4.117 4.340 0.001 0.000 0.208 12 L C 2.739 179.275 176.870 -0.556 0.000 1.085 12 L CA 1.776 56.094 54.840 -0.870 0.000 0.755 12 L CB -0.601 40.695 42.059 -1.271 0.000 0.904 12 L HN 0.727 8.957 8.230 -0.000 0.000 0.435 13 E N -0.153 119.839 120.200 -0.348 0.000 2.110 13 E HA -0.272 4.079 4.350 0.001 0.000 0.193 13 E C 1.940 178.508 176.600 -0.054 0.000 0.988 13 E CA 1.402 57.806 56.400 0.007 0.000 0.804 13 E CB -0.472 29.257 29.700 0.049 0.000 0.745 13 E HN 0.415 8.775 8.360 -0.000 0.000 0.458 14 N N 0.380 118.958 118.700 -0.203 0.000 2.106 14 N HA -0.144 4.597 4.740 0.001 0.000 0.188 14 N C 1.612 177.114 175.510 -0.013 0.000 1.029 14 N CA 1.219 54.179 53.050 -0.150 0.000 0.848 14 N CB -0.191 38.138 38.487 -0.264 0.000 1.007 14 N HN 0.142 8.522 8.380 -0.000 0.000 0.423 15 F N 1.823 121.721 119.950 -0.086 0.000 2.134 15 F HA -0.044 4.483 4.527 0.000 0.000 0.299 15 F C 2.611 178.399 175.800 -0.019 0.000 1.097 15 F CA 0.859 58.818 58.000 -0.069 0.000 1.264 15 F CB -0.967 37.955 39.000 -0.129 0.000 1.001 15 F HN 0.139 8.439 8.300 -0.000 0.000 0.479 16 K N 0.438 120.959 120.400 0.200 0.000 2.025 16 K HA -0.087 4.233 4.320 0.001 0.000 0.207 16 K C 2.301 178.970 176.600 0.115 0.000 1.049 16 K CA 1.223 57.614 56.287 0.174 0.000 0.933 16 K CB -0.331 32.320 32.500 0.253 0.000 0.714 16 K HN 0.126 8.376 8.250 -0.000 0.000 0.438 17 A N 1.286 124.162 122.820 0.092 0.000 1.908 17 A HA -0.182 4.139 4.320 0.001 0.000 0.218 17 A C 1.482 179.099 177.584 0.055 0.000 1.181 17 A CA 2.054 54.126 52.037 0.059 0.000 0.627 17 A CB -0.628 18.395 19.000 0.037 0.000 0.818 17 A HN 0.542 8.692 8.150 -0.000 0.000 0.445 18 N N -0.734 118.008 118.700 0.070 0.000 2.336 18 N HA 0.160 4.901 4.740 0.001 0.000 0.189 18 N C -0.340 175.208 175.510 0.064 0.000 1.113 18 N CA 0.222 53.311 53.050 0.064 0.000 0.858 18 N CB 0.141 38.671 38.487 0.071 0.000 0.970 18 N HN 0.476 8.856 8.380 -0.000 0.000 0.471 19 Q N -0.397 119.447 119.800 0.073 0.000 2.453 19 Q HA -0.170 4.170 4.340 0.001 0.000 0.294 19 Q C -0.848 175.177 176.000 0.042 0.000 1.295 19 Q CA 0.428 56.265 55.803 0.057 0.000 0.853 19 Q CB -2.222 26.540 28.738 0.040 0.000 1.193 19 Q HN 0.307 8.577 8.270 -0.000 0.000 0.461 20 T N 0.766 115.355 114.554 0.059 0.000 2.930 20 T HA 0.119 4.470 4.350 0.001 0.000 0.306 20 T C 0.334 174.997 174.700 -0.062 0.000 1.045 20 T CA -0.227 61.882 62.100 0.015 0.000 1.134 20 T CB 0.856 69.757 68.868 0.056 0.000 0.961 20 T HN 0.123 8.363 8.240 -0.000 0.000 0.545 21 E N 2.424 122.583 120.200 -0.068 0.000 2.129 21 E HA 0.318 4.669 4.350 0.001 0.000 0.283 21 E C -0.964 175.543 176.600 -0.155 0.000 1.080 21 E CA -0.080 56.271 56.400 -0.082 0.000 0.867 21 E CB 0.217 29.887 29.700 -0.049 0.000 1.056 21 E HN 0.319 8.679 8.360 -0.000 0.000 0.404 22 V N 4.218 124.014 119.914 -0.197 0.000 2.435 22 V HA 0.357 4.478 4.120 0.001 0.000 0.290 22 V C 0.083 176.088 176.094 -0.147 0.000 1.030 22 V CA -0.741 61.394 62.300 -0.275 0.000 0.881 22 V CB 2.147 33.720 31.823 -0.417 0.000 0.983 22 V HN 0.627 8.817 8.190 -0.000 0.000 0.445 23 T N 4.433 118.926 114.554 -0.102 0.000 2.743 23 T HA 0.425 4.775 4.350 0.001 0.000 0.292 23 T C -0.217 174.426 174.700 -0.095 0.000 0.972 23 T CA -0.200 61.837 62.100 -0.105 0.000 0.967 23 T CB 1.105 69.947 68.868 -0.044 0.000 0.926 23 T HN 0.349 8.589 8.240 -0.000 0.000 0.459 24 V N 5.184 124.972 119.914 -0.210 0.000 2.432 24 V HA 0.429 4.550 4.120 0.001 0.000 0.275 24 V C -0.363 175.458 176.094 -0.454 0.000 1.043 24 V CA -0.617 61.495 62.300 -0.313 0.000 0.925 24 V CB 0.365 31.938 31.823 -0.417 0.000 0.985 24 V HN 0.745 8.935 8.190 -0.000 0.000 0.466 25 F N 4.428 124.184 119.950 -0.323 0.000 2.421 25 F HA 0.616 5.144 4.527 0.001 0.000 0.337 25 F C 0.113 175.729 175.800 -0.306 0.000 1.105 25 F CA -0.291 57.613 58.000 -0.160 0.000 1.049 25 F CB 1.260 40.215 39.000 -0.074 0.000 1.139 25 F HN 0.310 8.610 8.300 -0.000 0.000 0.479 26 F N 2.169 122.175 119.950 0.092 0.000 2.411 26 F HA 0.325 4.853 4.527 0.001 0.000 0.324 26 F C 1.275 177.093 175.800 0.030 0.000 1.086 26 F CA -0.692 57.327 58.000 0.032 0.000 1.028 26 F CB 0.684 39.685 39.000 0.003 0.000 1.284 26 F HN 0.309 8.609 8.300 -0.000 0.000 0.501 27 L N 1.052 122.392 121.223 0.194 0.000 2.127 27 L HA -0.240 4.100 4.340 0.001 0.000 0.211 27 L C 1.865 178.758 176.870 0.038 0.000 1.089 27 L CA 1.261 56.156 54.840 0.090 0.000 0.757 27 L CB -0.582 41.519 42.059 0.070 0.000 0.899 27 L HN 0.671 8.901 8.230 -0.000 0.000 0.434 28 N N 0.077 118.760 118.700 -0.028 0.000 2.398 28 N HA -0.004 4.736 4.740 0.001 0.000 0.188 28 N C 1.256 176.715 175.510 -0.086 0.000 1.122 28 N CA 0.909 53.854 53.050 -0.175 0.000 0.866 28 N CB 0.506 38.703 38.487 -0.484 0.000 0.970 28 N HN 0.291 8.671 8.380 -0.000 0.000 0.462 29 G N -0.702 108.167 108.800 0.114 0.000 2.217 29 G HA2 -0.260 3.701 3.960 0.001 0.000 0.246 29 G HA3 -0.260 3.701 3.960 0.001 0.000 0.246 29 G C -0.130 175.047 174.900 0.463 0.000 0.990 29 G CA -0.020 45.252 45.100 0.286 0.000 0.627 29 G HN 0.236 8.526 8.290 -0.000 0.000 0.522 30 F N 1.840 121.889 119.950 0.165 0.000 2.535 30 F HA 0.518 5.045 4.527 0.001 0.000 0.332 30 F C 1.111 176.961 175.800 0.084 0.000 1.208 30 F CA -0.265 57.781 58.000 0.078 0.000 1.330 30 F CB 0.428 39.402 39.000 -0.044 0.000 1.167 30 F HN 0.580 8.880 8.300 -0.000 0.000 0.597 31 Q N 1.550 121.385 119.800 0.059 0.000 2.421 31 Q HA 0.717 5.057 4.340 0.001 0.000 0.280 31 Q C -1.645 174.270 176.000 -0.140 0.000 1.085 31 Q CA -1.030 54.583 55.803 -0.316 0.000 0.807 31 Q CB 3.368 31.487 28.738 -1.031 0.000 1.405 31 Q HN 0.772 9.042 8.270 -0.000 0.000 0.419 32 M N 1.979 121.488 119.600 -0.151 0.000 2.277 32 M HA 0.419 4.899 4.480 0.001 0.000 0.282 32 M C -2.075 174.133 176.300 -0.153 0.000 1.074 32 M CA -0.475 54.762 55.300 -0.105 0.000 0.954 32 M CB 2.419 35.016 32.600 -0.005 0.000 1.672 32 M HN 0.793 9.083 8.290 -0.000 0.000 0.471 33 K N 3.429 123.748 120.400 -0.135 0.000 2.213 33 K HA 0.835 5.155 4.320 0.001 0.000 0.270 33 K C -0.612 175.941 176.600 -0.079 0.000 1.002 33 K CA -0.232 55.990 56.287 -0.108 0.000 0.868 33 K CB 1.544 33.991 32.500 -0.088 0.000 1.093 33 K HN 0.886 9.136 8.250 -0.000 0.000 0.454 34 G N 1.286 110.046 108.800 -0.067 0.000 2.570 34 G HA2 0.365 4.326 3.960 0.001 0.000 0.310 34 G HA3 0.365 4.326 3.960 0.001 0.000 0.310 34 G C -1.763 173.120 174.900 -0.028 0.000 1.266 34 G CA -0.588 44.493 45.100 -0.032 0.000 0.825 34 G HN 0.399 8.689 8.290 -0.000 0.000 0.483 35 V N 0.879 120.797 119.914 0.006 0.000 2.495 35 V HA 0.442 4.562 4.120 0.001 0.000 0.298 35 V C -0.011 176.113 176.094 0.050 0.000 1.031 35 V CA -0.558 61.752 62.300 0.016 0.000 0.871 35 V CB 1.571 33.409 31.823 0.026 0.000 0.988 35 V HN 0.578 8.768 8.190 -0.000 0.000 0.432 36 I N 4.013 124.622 120.570 0.065 0.000 2.436 36 I HA 0.190 4.360 4.170 0.001 0.000 0.289 36 I C 1.134 177.327 176.117 0.127 0.000 1.083 36 I CA 0.295 61.664 61.300 0.115 0.000 1.372 36 I CB 0.795 38.883 38.000 0.147 0.000 1.408 36 I HN 0.776 8.986 8.210 -0.000 0.000 0.516 37 E N 4.440 124.707 120.200 0.113 0.000 2.307 37 E HA 0.096 4.447 4.350 0.001 0.000 0.195 37 E C -0.137 176.513 176.600 0.083 0.000 0.975 37 E CA 0.438 56.890 56.400 0.087 0.000 0.878 37 E CB 0.615 30.350 29.700 0.059 0.000 0.845 37 E HN 0.552 8.912 8.360 -0.000 0.000 0.488 38 E N -0.514 119.750 120.200 0.106 0.000 2.407 38 E HA 0.295 4.645 4.350 0.001 0.000 0.279 38 E C -1.367 175.312 176.600 0.132 0.000 1.012 38 E CA -0.719 55.705 56.400 0.040 0.000 0.800 38 E CB 1.770 31.462 29.700 -0.014 0.000 1.276 38 E HN 0.043 8.403 8.360 -0.000 0.000 0.452 39 Y N -0.992 119.318 120.300 0.017 0.000 2.624 39 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 39 Y C -1.278 174.626 175.900 0.007 0.000 1.155 39 Y CA -1.009 57.103 58.100 0.019 0.000 1.046 39 Y CB 1.244 39.715 38.460 0.018 0.000 1.316 39 Y HN 0.469 8.749 8.280 -0.000 0.000 0.457 40 D N 0.236 120.728 120.400 0.154 0.000 2.958 40 D HA 0.201 4.842 4.640 0.001 0.000 0.306 40 D C 0.314 176.661 176.300 0.078 0.000 1.226 40 D CA -0.601 53.431 54.000 0.054 0.000 1.032 40 D CB 0.946 41.752 40.800 0.011 0.000 1.400 40 D HN 0.684 9.054 8.370 -0.000 0.000 0.587 41 K N -1.161 119.170 120.400 -0.114 0.000 2.209 41 K HA -0.121 4.200 4.320 0.001 0.000 0.204 41 K C 0.625 177.009 176.600 -0.360 0.000 1.048 41 K CA 1.298 57.385 56.287 -0.335 0.000 0.940 41 K CB -0.174 31.917 32.500 -0.681 0.000 0.729 41 K HN 0.437 8.687 8.250 -0.000 0.000 0.451 42 Y N -0.470 119.910 120.300 0.133 0.000 2.483 42 Y HA 0.160 4.711 4.550 0.001 0.000 0.258 42 Y C 0.566 176.553 175.900 0.145 0.000 1.083 42 Y CA -0.424 57.773 58.100 0.161 0.000 1.283 42 Y CB 0.932 39.508 38.460 0.194 0.000 1.178 42 Y HN -0.066 8.214 8.280 -0.000 0.000 0.515 43 V N -2.775 117.277 119.914 0.230 0.000 3.130 43 V HA 0.866 4.986 4.120 0.001 0.000 0.310 43 V C -0.996 175.182 176.094 0.140 0.000 1.158 43 V CA -1.370 60.993 62.300 0.106 0.000 1.029 43 V CB 2.214 34.014 31.823 -0.038 0.000 1.057 43 V HN -0.320 7.870 8.190 -0.000 0.000 0.436 44 V N 1.308 121.292 119.914 0.117 0.000 2.588 44 V HA 0.632 4.752 4.120 0.001 0.000 0.304 44 V C -0.012 176.154 176.094 0.120 0.000 1.042 44 V CA -0.171 62.231 62.300 0.170 0.000 0.877 44 V CB 1.848 33.796 31.823 0.209 0.000 0.996 44 V HN 1.112 9.302 8.190 -0.000 0.000 0.425 45 S N 4.708 120.483 115.700 0.125 0.000 2.422 45 S HA 0.676 5.147 4.470 0.001 0.000 0.298 45 S C -0.916 173.755 174.600 0.119 0.000 1.118 45 S CA -0.381 57.878 58.200 0.099 0.000 1.083 45 S CB 0.400 63.641 63.200 0.067 0.000 0.971 45 S HN 0.576 8.886 8.310 -0.000 0.000 0.478 46 L N 5.917 127.224 121.223 0.140 0.000 2.333 46 L HA 0.596 4.937 4.340 0.001 0.000 0.280 46 L C -0.511 176.470 176.870 0.184 0.000 1.004 46 L CA -0.379 54.542 54.840 0.136 0.000 0.820 46 L CB 1.618 43.740 42.059 0.105 0.000 1.247 46 L HN 0.629 8.859 8.230 -0.000 0.000 0.416 47 N N 2.978 121.756 118.700 0.129 0.000 2.414 47 N HA 0.343 5.084 4.740 0.001 0.000 0.256 47 N C -1.470 174.113 175.510 0.122 0.000 1.029 47 N CA 0.132 53.262 53.050 0.133 0.000 0.948 47 N CB 1.145 39.677 38.487 0.075 0.000 1.102 47 N HN 0.577 8.957 8.380 -0.000 0.000 0.496 48 S N 2.817 118.630 115.700 0.188 0.000 2.614 48 S HA 0.241 4.712 4.470 0.001 0.000 0.288 48 S C -0.626 174.052 174.600 0.129 0.000 1.137 48 S CA -0.395 57.864 58.200 0.097 0.000 0.992 48 S CB 0.362 63.535 63.200 -0.045 0.000 1.026 48 S HN 0.633 8.943 8.310 -0.000 0.000 0.486 49 Q N 2.699 122.536 119.800 0.061 0.000 2.435 49 Q HA -0.231 4.109 4.340 0.001 0.000 0.312 49 Q C 0.992 177.025 176.000 0.055 0.000 1.333 49 Q CA 0.923 56.755 55.803 0.048 0.000 0.883 49 Q CB -1.884 26.880 28.738 0.042 0.000 1.170 49 Q HN 1.655 9.925 8.270 -0.000 0.000 0.443 50 G N -0.810 108.021 108.800 0.051 0.000 2.189 50 G HA2 -0.342 3.618 3.960 0.001 0.000 0.267 50 G HA3 -0.342 3.618 3.960 0.001 0.000 0.267 50 G C 0.060 174.976 174.900 0.027 0.000 0.975 50 G CA 0.860 45.980 45.100 0.034 0.000 0.644 50 G HN 0.251 8.541 8.290 -0.000 0.000 0.537 51 K N -0.038 120.391 120.400 0.049 0.000 2.164 51 K HA 0.528 4.849 4.320 0.001 0.000 0.258 51 K C -0.155 176.395 176.600 -0.083 0.000 0.951 51 K CA -0.844 55.418 56.287 -0.042 0.000 0.844 51 K CB 1.756 34.206 32.500 -0.082 0.000 1.099 51 K HN 0.148 8.398 8.250 -0.000 0.000 0.435 52 Q N 1.899 121.594 119.800 -0.174 0.000 2.259 52 Q HA 0.174 4.515 4.340 0.001 0.000 0.249 52 Q C -1.095 174.699 176.000 -0.343 0.000 0.914 52 Q CA 0.089 55.823 55.803 -0.115 0.000 0.904 52 Q CB 0.724 29.426 28.738 -0.061 0.000 1.213 52 Q HN 0.438 8.708 8.270 -0.000 0.000 0.428 53 H N 3.624 122.711 119.070 0.028 0.000 2.823 53 H HA 0.286 4.842 4.556 0.001 0.000 0.332 53 H C -1.219 174.127 175.328 0.029 0.000 0.980 53 H CA -0.837 55.234 56.048 0.038 0.000 1.286 53 H CB 1.413 31.220 29.762 0.074 0.000 1.541 53 H HN 0.413 8.693 8.280 -0.000 0.000 0.521 54 L N 5.277 126.544 121.223 0.073 0.000 2.255 54 L HA 0.377 4.717 4.340 0.001 0.000 0.289 54 L C -0.730 176.120 176.870 -0.032 0.000 1.046 54 L CA -0.193 54.645 54.840 -0.003 0.000 0.816 54 L CB -0.019 41.996 42.059 -0.074 0.000 1.197 54 L HN 0.476 8.706 8.230 -0.000 0.000 0.427 55 I N 5.156 125.725 120.570 -0.002 0.000 2.404 55 I HA 0.246 4.416 4.170 0.001 0.000 0.293 55 I C -0.806 175.263 176.117 -0.081 0.000 0.992 55 I CA -0.833 60.490 61.300 0.037 0.000 1.149 55 I CB 1.167 39.245 38.000 0.129 0.000 1.315 55 I HN 0.412 8.622 8.210 -0.000 0.000 0.446 56 Y N 5.433 125.710 120.300 -0.038 0.000 2.377 56 Y HA 0.102 4.652 4.550 0.001 0.000 0.330 56 Y C 1.435 177.225 175.900 -0.183 0.000 1.108 56 Y CA -0.061 57.897 58.100 -0.237 0.000 1.308 56 Y CB 0.662 38.622 38.460 -0.833 0.000 1.216 56 Y HN 0.481 8.761 8.280 -0.000 0.000 0.518 57 K N 1.409 121.872 120.400 0.105 0.000 2.152 57 K HA -0.218 4.103 4.320 0.001 0.000 0.206 57 K C 1.797 178.470 176.600 0.121 0.000 1.048 57 K CA 1.608 57.959 56.287 0.107 0.000 0.933 57 K CB -0.220 32.380 32.500 0.167 0.000 0.721 57 K HN 0.860 9.110 8.250 -0.000 0.000 0.447 58 H N -1.234 117.952 119.070 0.193 0.000 2.518 58 H HA 0.045 4.602 4.556 0.001 0.000 0.289 58 H C 1.341 176.727 175.328 0.097 0.000 1.051 58 H CA 0.851 56.967 56.048 0.113 0.000 1.280 58 H CB 0.074 29.874 29.762 0.064 0.000 1.380 58 H HN 0.145 8.425 8.280 -0.000 0.000 0.566 59 A N 1.327 124.308 122.820 0.268 0.000 2.348 59 A HA 0.297 4.618 4.320 0.001 0.000 0.224 59 A C 0.865 178.534 177.584 0.142 0.000 1.227 59 A CA -0.459 51.750 52.037 0.287 0.000 0.885 59 A CB 0.112 19.339 19.000 0.378 0.000 0.933 59 A HN 0.246 8.396 8.150 -0.000 0.000 0.506 60 I N 0.884 121.444 120.570 -0.017 0.000 2.396 60 I HA 0.141 4.312 4.170 0.001 0.000 0.292 60 I C 1.521 177.552 176.117 -0.143 0.000 0.999 60 I CA -0.073 61.090 61.300 -0.228 0.000 1.310 60 I CB 1.979 39.736 38.000 -0.406 0.000 1.404 60 I HN 0.324 8.534 8.210 -0.000 0.000 0.496 61 S N 2.761 118.377 115.700 -0.139 0.000 2.452 61 S HA 0.193 4.664 4.470 0.001 0.000 0.225 61 S C 0.630 175.162 174.600 -0.114 0.000 1.057 61 S CA 0.136 58.295 58.200 -0.069 0.000 0.949 61 S CB 0.348 63.550 63.200 0.002 0.000 0.836 61 S HN 0.669 8.979 8.310 -0.000 0.000 0.518 62 T N 0.698 115.160 114.554 -0.154 0.000 2.894 62 T HA 0.554 4.905 4.350 0.001 0.000 0.309 62 T C -2.056 172.541 174.700 -0.172 0.000 1.208 62 T CA -0.550 61.479 62.100 -0.118 0.000 1.016 62 T CB 1.344 70.176 68.868 -0.060 0.000 1.192 62 T HN 0.222 8.461 8.240 -0.000 0.000 0.491 63 Y N 1.705 122.043 120.300 0.062 0.000 2.328 63 Y HA 0.582 5.133 4.550 0.001 0.000 0.337 63 Y C 0.905 176.831 175.900 0.043 0.000 0.966 63 Y CA -0.786 57.337 58.100 0.037 0.000 1.136 63 Y CB 1.726 40.246 38.460 0.100 0.000 1.170 63 Y HN 0.732 9.012 8.280 -0.000 0.000 0.470 64 T N 1.085 115.738 114.554 0.165 0.000 2.841 64 T HA 0.828 5.179 4.350 0.001 0.000 0.283 64 T C -0.744 173.959 174.700 0.006 0.000 1.000 64 T CA -0.724 61.442 62.100 0.110 0.000 0.977 64 T CB 1.070 70.039 68.868 0.168 0.000 0.979 64 T HN 0.647 8.887 8.240 -0.000 0.000 0.446 65 V N -0.473 119.441 119.914 0.001 0.000 3.130 65 V HA 0.948 5.068 4.120 0.001 0.000 0.310 65 V C -0.449 175.653 176.094 0.013 0.000 1.158 65 V CA -0.754 61.520 62.300 -0.043 0.000 1.029 65 V CB 0.899 32.666 31.823 -0.094 0.000 1.057 65 V HN 1.499 9.689 8.190 -0.000 0.000 0.436 66 E N 0.000 120.204 120.200 0.007 0.000 2.725 66 E HA 0.000 4.351 4.350 0.001 0.000 0.291 66 E CA 0.000 56.411 56.400 0.018 0.000 0.976 66 E CB 0.000 29.718 29.700 0.030 0.000 0.812 66 E HN 0.000 8.360 8.360 -0.000 0.000 0.440