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 1o8t_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQQPQQDEMP SPTFLTQVKE SLSSYWESAK TAAQNLYEKT YLPAVDEKLR DATA SEQUENCE DLYSKSTAAM STYTGIFTDQ VLSVLKGEE 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 T HA 0.000 4.372 4.350 0.037 0.000 0.228 1 T C 0.000 174.737 174.700 0.062 0.000 1.109 1 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1 T CB 0.000 68.891 68.868 0.039 0.000 0.612 2 Q N 2.295 122.132 119.800 0.061 0.000 2.396 2 Q HA 0.025 4.426 4.340 0.101 0.000 0.221 2 Q C -0.505 175.533 176.000 0.065 0.000 1.025 2 Q CA -0.493 55.358 55.803 0.080 0.000 0.946 2 Q CB 0.892 29.681 28.738 0.084 0.000 1.224 2 Q HN 0.107 8.407 8.270 0.050 0.000 0.539 3 Q N 0.079 119.926 119.800 0.078 0.000 2.347 3 Q HA 0.388 4.734 4.340 0.010 0.000 0.262 3 Q C -1.691 174.291 176.000 -0.030 0.000 0.980 3 Q CA -2.745 53.072 55.803 0.023 0.000 0.867 3 Q CB 1.020 29.773 28.738 0.025 0.000 1.242 3 Q HN 0.282 8.626 8.270 0.124 0.000 0.453 4 P HA 0.036 4.430 4.420 -0.042 0.000 0.237 4 P C -1.078 176.123 177.300 -0.165 0.000 1.788 4 P CA -0.508 62.548 63.100 -0.073 0.000 1.061 4 P CB -0.957 30.720 31.700 -0.039 0.000 1.967 5 Q N 2.899 122.494 119.800 -0.341 0.000 2.373 5 Q HA -0.030 4.071 4.340 -0.398 0.000 0.255 5 Q C 0.711 176.535 176.000 -0.292 0.000 0.980 5 Q CA 0.281 55.766 55.803 -0.530 0.000 0.882 5 Q CB 0.771 28.631 28.738 -1.463 0.000 1.249 5 Q HN -0.337 7.679 8.270 -0.353 0.041 0.438 6 Q N 4.367 124.045 119.800 -0.203 0.000 1.965 6 Q HA -0.121 4.178 4.340 -0.068 0.000 0.200 6 Q C 0.185 176.160 176.000 -0.043 0.000 0.981 6 Q CA 1.846 57.594 55.803 -0.091 0.000 0.834 6 Q CB 0.201 28.901 28.738 -0.063 0.000 0.900 6 Q HN 0.334 8.472 8.270 -0.220 0.000 0.426 7 D N -0.793 119.589 120.400 -0.029 0.000 2.390 7 D HA -0.092 4.584 4.640 0.061 0.000 0.249 7 D C 0.357 176.769 176.300 0.186 0.000 1.144 7 D CA 0.797 54.838 54.000 0.069 0.000 0.880 7 D CB 0.842 41.697 40.800 0.092 0.000 1.182 7 D HN -0.079 8.250 8.370 -0.069 0.000 0.451 8 E N 5.408 125.720 120.200 0.186 0.000 2.046 8 E HA -0.209 4.335 4.350 0.324 0.000 0.190 8 E C 0.047 176.803 176.600 0.261 0.000 0.982 8 E CA 1.836 58.384 56.400 0.247 0.000 0.800 8 E CB 0.369 30.162 29.700 0.154 0.000 0.756 8 E HN 0.588 9.024 8.360 0.127 0.000 0.449 9 M N -2.083 117.623 119.600 0.177 0.000 2.167 9 M HA 0.099 4.613 4.480 0.057 0.000 0.300 9 M C -2.011 174.365 176.300 0.127 0.000 1.171 9 M CA -0.960 54.404 55.300 0.106 0.000 1.171 9 M CB -0.030 32.617 32.600 0.078 0.000 1.396 9 M HN -0.715 7.721 8.290 0.152 -0.054 0.466 10 P HA -0.039 4.309 4.420 -0.120 0.000 0.252 10 P C -1.629 175.733 177.300 0.103 0.000 1.694 10 P CA 0.221 63.312 63.100 -0.016 0.000 1.163 10 P CB -1.913 29.745 31.700 -0.071 0.000 1.934 11 S N 3.469 119.302 115.700 0.221 0.000 2.608 11 S HA 0.113 4.645 4.470 0.104 0.000 0.261 11 S C 0.484 175.165 174.600 0.136 0.000 1.314 11 S CA -1.444 56.849 58.200 0.156 0.000 0.992 11 S CB 0.823 64.111 63.200 0.146 0.000 0.935 11 S HN -0.141 8.362 8.310 0.379 0.034 0.564 12 P HA -0.186 4.268 4.420 0.057 0.000 0.216 12 P C 0.973 178.317 177.300 0.073 0.000 1.153 12 P CA 2.887 66.024 63.100 0.063 0.000 0.858 12 P CB -0.346 31.378 31.700 0.039 0.000 0.789 13 T N -3.211 111.384 114.554 0.068 0.000 2.812 13 T HA -0.175 4.198 4.350 0.038 0.000 0.264 13 T C 1.604 176.367 174.700 0.105 0.000 1.042 13 T CA 3.409 65.537 62.100 0.047 0.000 1.140 13 T CB -0.963 67.899 68.868 -0.009 0.000 0.870 13 T HN -0.030 8.236 8.240 0.061 0.010 0.445 14 F N 3.788 123.744 119.950 0.010 0.000 2.134 14 F HA -0.059 4.475 4.527 0.012 0.000 0.299 14 F C 1.878 177.683 175.800 0.008 0.000 1.097 14 F CA 1.721 59.728 58.000 0.011 0.000 1.264 14 F CB -0.472 38.536 39.000 0.013 0.000 1.001 14 F HN -0.300 8.057 8.300 0.227 0.079 0.479 15 L N -2.431 118.922 121.223 0.217 0.000 1.994 15 L HA -0.484 3.893 4.340 0.063 0.000 0.208 15 L C 1.784 178.706 176.870 0.087 0.000 1.071 15 L CA 3.427 58.327 54.840 0.100 0.000 0.745 15 L CB -0.382 41.714 42.059 0.061 0.000 0.892 15 L HN 0.288 8.644 8.230 0.210 0.000 0.431 16 T N -1.760 112.843 114.554 0.083 0.000 2.759 16 T HA -0.420 3.956 4.350 0.044 0.000 0.269 16 T C 2.421 177.162 174.700 0.068 0.000 1.042 16 T CA 3.909 66.044 62.100 0.059 0.000 1.140 16 T CB -0.334 68.561 68.868 0.045 0.000 0.864 16 T HN -0.642 7.651 8.240 0.089 0.000 0.455 17 Q N 1.780 121.643 119.800 0.104 0.000 2.124 17 Q HA -0.314 4.434 4.340 0.074 -0.363 0.202 17 Q C 1.999 178.066 176.000 0.112 0.000 0.977 17 Q CA 2.798 58.668 55.803 0.112 0.000 0.850 17 Q CB -0.332 28.498 28.738 0.153 0.000 0.901 17 Q HN -0.470 7.786 8.270 0.130 0.092 0.429 18 V N 0.031 120.013 119.914 0.114 0.000 2.285 18 V HA -0.609 3.551 4.120 0.066 0.000 0.260 18 V C 2.197 178.317 176.094 0.043 0.000 1.089 18 V CA 4.144 66.481 62.300 0.062 0.000 1.082 18 V CB -0.769 31.066 31.823 0.020 0.000 0.681 18 V HN -0.260 7.897 8.190 0.136 0.115 0.452 19 K N -1.384 119.039 120.400 0.038 0.000 2.020 19 K HA -0.384 3.946 4.320 0.016 0.000 0.212 19 K C 2.815 179.440 176.600 0.041 0.000 1.050 19 K CA 2.942 59.245 56.287 0.027 0.000 0.929 19 K CB -0.633 31.880 32.500 0.021 0.000 0.714 19 K HN -0.632 7.634 8.250 0.041 0.009 0.443 20 E N -2.444 117.787 120.200 0.052 0.000 2.204 20 E HA -0.242 4.140 4.350 0.054 0.000 0.195 20 E C 1.987 178.639 176.600 0.086 0.000 0.990 20 E CA 3.158 59.595 56.400 0.062 0.000 0.821 20 E CB -0.516 29.219 29.700 0.058 0.000 0.750 20 E HN -0.101 8.291 8.360 0.053 0.000 0.477 21 S N -0.958 114.798 115.700 0.092 0.000 2.419 21 S HA -0.184 4.364 4.470 0.131 0.000 0.233 21 S C 1.332 176.012 174.600 0.133 0.000 1.016 21 S CA 3.150 61.418 58.200 0.113 0.000 0.974 21 S CB -0.219 63.039 63.200 0.097 0.000 0.786 21 S HN -0.712 7.505 8.310 0.084 0.143 0.492 22 L N 1.433 122.714 121.223 0.097 0.000 2.072 22 L HA -0.245 4.162 4.340 0.112 0.000 0.205 22 L C 1.674 178.672 176.870 0.213 0.000 1.079 22 L CA 3.015 57.927 54.840 0.121 0.000 0.752 22 L CB -0.131 41.958 42.059 0.050 0.000 0.906 22 L HN -0.596 7.534 8.230 0.069 0.142 0.436 23 S N -0.229 115.563 115.700 0.153 0.000 2.353 23 S HA -0.432 4.138 4.470 0.167 0.000 0.222 23 S C 2.073 176.815 174.600 0.236 0.000 1.035 23 S CA 4.351 62.652 58.200 0.168 0.000 1.025 23 S CB -0.372 62.887 63.200 0.098 0.000 0.902 23 S HN -0.502 7.873 8.310 0.109 0.000 0.440 24 S N 0.603 116.416 115.700 0.189 0.000 2.469 24 S HA -0.284 4.273 4.470 0.146 0.000 0.238 24 S C 1.411 176.121 174.600 0.183 0.000 0.998 24 S CA 2.656 60.955 58.200 0.164 0.000 0.957 24 S CB -0.384 62.893 63.200 0.128 0.000 0.764 24 S HN -0.595 7.810 8.310 0.160 0.000 0.514 25 Y N 2.922 123.293 120.300 0.118 0.000 2.243 25 Y HA -0.283 4.304 4.550 0.061 0.000 0.293 25 Y C 1.068 177.043 175.900 0.126 0.000 1.124 25 Y CA 3.129 61.288 58.100 0.098 0.000 1.159 25 Y CB 0.407 38.921 38.460 0.090 0.000 1.008 25 Y HN -0.938 7.372 8.280 0.347 0.178 0.527 26 W N -0.485 120.887 121.300 0.120 0.000 2.363 26 W HA -0.439 4.240 4.660 0.032 0.000 0.296 26 W C 1.516 178.012 176.519 -0.038 0.000 1.212 26 W CA 4.064 61.433 57.345 0.040 0.000 1.260 26 W CB 0.314 29.820 29.460 0.075 0.000 1.131 26 W HN -0.058 8.433 8.180 0.519 0.000 0.530 27 E N -1.516 118.724 120.200 0.068 0.000 2.068 27 E HA -0.540 3.728 4.350 -0.136 0.000 0.207 27 E C 2.324 178.738 176.600 -0.310 0.000 1.032 27 E CA 3.736 60.068 56.400 -0.112 0.000 0.839 27 E CB -0.637 29.076 29.700 0.022 0.000 0.758 27 E HN -0.569 7.938 8.360 0.268 0.014 0.457 28 S N -2.283 113.260 115.700 -0.261 0.000 2.548 28 S HA -0.003 4.318 4.470 -0.250 0.000 0.215 28 S C 0.925 175.306 174.600 -0.365 0.000 0.976 28 S CA 2.035 60.068 58.200 -0.278 0.000 0.908 28 S CB -0.075 62.998 63.200 -0.211 0.000 0.781 28 S HN -0.279 7.910 8.310 -0.202 0.000 0.519 29 A N 2.914 125.454 122.820 -0.467 0.000 1.933 29 A HA -0.297 3.748 4.320 -0.460 0.000 0.218 29 A C 1.585 178.955 177.584 -0.356 0.000 1.175 29 A CA 2.905 54.678 52.037 -0.440 0.000 0.628 29 A CB -0.682 18.122 19.000 -0.326 0.000 0.814 29 A HN -0.278 7.414 8.150 -0.450 0.189 0.444 30 K N -2.114 117.983 120.400 -0.506 0.000 2.020 30 K HA -0.373 3.756 4.320 -0.319 0.000 0.212 30 K C 2.159 178.620 176.600 -0.231 0.000 1.050 30 K CA 3.598 59.648 56.287 -0.395 0.000 0.929 30 K CB -0.665 31.527 32.500 -0.513 0.000 0.714 30 K HN -0.442 7.375 8.250 -0.701 0.012 0.443 31 T N -0.948 113.472 114.554 -0.222 0.000 2.721 31 T HA -0.391 4.025 4.350 -0.118 -0.137 0.268 31 T C 1.879 176.516 174.700 -0.105 0.000 1.038 31 T CA 4.752 66.767 62.100 -0.142 0.000 1.145 31 T CB -0.664 68.122 68.868 -0.135 0.000 0.858 31 T HN -0.343 7.733 8.240 -0.274 0.000 0.459 32 A N 0.732 123.476 122.820 -0.126 0.000 1.877 32 A HA -0.423 3.860 4.320 -0.061 0.000 0.216 32 A C 1.364 178.923 177.584 -0.041 0.000 1.186 32 A CA 2.921 54.910 52.037 -0.081 0.000 0.620 32 A CB -1.092 17.849 19.000 -0.098 0.000 0.822 32 A HN -0.701 7.230 8.150 -0.179 0.112 0.443 33 A N -1.674 121.114 122.820 -0.054 0.000 1.869 33 A HA -0.445 3.880 4.320 0.009 0.000 0.218 33 A C 2.520 180.111 177.584 0.011 0.000 1.203 33 A CA 3.057 55.085 52.037 -0.015 0.000 0.638 33 A CB -0.897 18.085 19.000 -0.030 0.000 0.831 33 A HN -0.292 7.711 8.150 -0.097 0.090 0.450 34 Q N -2.728 117.067 119.800 -0.008 0.000 2.124 34 Q HA -0.350 4.009 4.340 0.031 0.000 0.202 34 Q C 2.716 178.763 176.000 0.078 0.000 0.977 34 Q CA 3.216 59.034 55.803 0.025 0.000 0.850 34 Q CB -0.271 28.462 28.738 -0.009 0.000 0.901 34 Q HN -0.411 7.833 8.270 -0.043 0.000 0.429 35 N N 0.759 119.481 118.700 0.037 0.000 2.289 35 N HA -0.291 4.484 4.740 0.057 0.000 0.184 35 N C 1.809 177.355 175.510 0.061 0.000 1.016 35 N CA 3.022 56.097 53.050 0.043 0.000 0.872 35 N CB 0.174 38.664 38.487 0.005 0.000 0.973 35 N HN -0.317 7.965 8.380 0.002 0.098 0.433 36 L N -0.357 120.904 121.223 0.062 0.000 2.012 36 L HA -0.405 3.952 4.340 0.029 0.000 0.210 36 L C 1.810 178.726 176.870 0.077 0.000 1.073 36 L CA 3.768 58.643 54.840 0.058 0.000 0.748 36 L CB -0.145 41.950 42.059 0.061 0.000 0.891 36 L HN 0.092 8.207 8.230 0.052 0.147 0.431 37 Y N -1.272 119.026 120.300 -0.004 0.000 2.224 37 Y HA -0.381 4.137 4.550 -0.054 0.000 0.289 37 Y C 1.818 177.756 175.900 0.063 0.000 1.146 37 Y CA 2.775 60.878 58.100 0.005 0.000 1.182 37 Y CB -0.252 38.236 38.460 0.047 0.000 0.983 37 Y HN -0.782 7.560 8.280 0.243 0.084 0.524 38 E N -1.240 119.077 120.200 0.194 0.000 2.023 38 E HA -0.436 4.060 4.350 0.243 0.000 0.196 38 E C 2.177 178.832 176.600 0.091 0.000 1.003 38 E CA 3.112 59.608 56.400 0.161 0.000 0.809 38 E CB -0.074 29.690 29.700 0.108 0.000 0.755 38 E HN -0.483 7.883 8.360 0.200 0.114 0.449 39 K N -5.427 114.993 120.400 0.033 0.000 2.574 39 K HA -0.194 4.138 4.320 0.019 0.000 0.193 39 K C 1.167 177.735 176.600 -0.055 0.000 1.035 39 K CA 1.902 58.190 56.287 0.001 0.000 0.982 39 K CB -0.827 31.671 32.500 -0.003 0.000 0.795 39 K HN 0.088 8.360 8.250 0.038 0.000 0.491 40 T N 1.853 116.319 114.554 -0.146 0.000 2.732 40 T HA -0.182 4.035 4.350 -0.221 0.000 0.261 40 T C 0.824 175.339 174.700 -0.308 0.000 1.040 40 T CA 3.243 65.155 62.100 -0.313 0.000 1.145 40 T CB 0.000 68.501 68.868 -0.612 0.000 0.866 40 T HN -0.650 7.299 8.240 -0.128 0.214 0.427 41 Y N -1.434 118.772 120.300 -0.157 0.000 2.163 41 Y HA -0.220 4.261 4.550 -0.114 0.000 0.288 41 Y C 0.917 176.777 175.900 -0.067 0.000 1.136 41 Y CA 2.226 60.259 58.100 -0.111 0.000 1.147 41 Y CB 0.098 38.497 38.460 -0.102 0.000 0.987 41 Y HN -0.698 7.450 8.280 -0.220 0.000 0.509 42 L N -1.580 119.706 121.223 0.105 0.000 2.426 42 L HA 0.129 4.502 4.340 0.055 0.000 0.271 42 L C -0.807 176.073 176.870 0.016 0.000 1.169 42 L CA -1.494 53.378 54.840 0.052 0.000 0.836 42 L CB -0.112 41.973 42.059 0.044 0.000 1.112 42 L HN -0.698 7.607 8.230 0.125 0.000 0.465 43 P HA 0.112 4.528 4.420 -0.006 0.000 0.249 43 P C -0.270 177.032 177.300 0.004 0.000 1.583 43 P CA -0.308 62.793 63.100 0.002 0.000 0.988 43 P CB -0.294 31.409 31.700 0.004 0.000 1.530 44 A N 0.729 123.553 122.820 0.006 0.000 2.121 44 A HA -0.180 4.145 4.320 0.009 0.000 0.218 44 A C 1.030 178.619 177.584 0.008 0.000 1.154 44 A CA 2.324 54.366 52.037 0.008 0.000 0.679 44 A CB -0.632 18.373 19.000 0.009 0.000 0.795 44 A HN 0.307 8.359 8.150 0.008 0.103 0.458 45 V N -4.253 115.663 119.914 0.003 0.000 2.317 45 V HA -0.525 3.598 4.120 0.005 0.000 0.251 45 V C 1.217 177.320 176.094 0.014 0.000 1.065 45 V CA 3.291 65.593 62.300 0.004 0.000 1.049 45 V CB -1.089 30.732 31.823 -0.005 0.000 0.651 45 V HN -0.151 7.982 8.190 -0.002 0.056 0.450 46 D N -0.924 119.483 120.400 0.012 0.000 2.162 46 D HA -0.196 4.457 4.640 0.022 0.000 0.203 46 D C 1.817 178.131 176.300 0.023 0.000 0.967 46 D CA 3.385 57.395 54.000 0.017 0.000 0.840 46 D CB -0.261 40.544 40.800 0.007 0.000 0.972 46 D HN -0.707 7.659 8.370 0.006 0.008 0.482 47 E N 1.275 121.486 120.200 0.019 0.000 2.028 47 E HA -0.275 4.088 4.350 0.021 0.000 0.191 47 E C 2.075 178.694 176.600 0.032 0.000 0.988 47 E CA 2.804 59.217 56.400 0.022 0.000 0.799 47 E CB 0.020 29.730 29.700 0.015 0.000 0.755 47 E HN -0.558 7.724 8.360 0.014 0.087 0.447 48 K N -1.052 119.364 120.400 0.027 0.000 2.281 48 K HA -0.276 4.060 4.320 0.026 0.000 0.203 48 K C 2.548 179.177 176.600 0.048 0.000 1.046 48 K CA 2.720 59.024 56.287 0.028 0.000 0.938 48 K CB -0.392 32.117 32.500 0.015 0.000 0.737 48 K HN 0.265 8.527 8.250 0.021 0.000 0.458 49 L N 0.356 121.620 121.223 0.067 0.000 1.961 49 L HA -0.308 4.098 4.340 0.110 0.000 0.210 49 L C 2.046 179.052 176.870 0.226 0.000 1.072 49 L CA 3.176 58.094 54.840 0.130 0.000 0.749 49 L CB -0.913 41.218 42.059 0.120 0.000 0.889 49 L HN -0.580 7.538 8.230 0.052 0.143 0.432 50 R N -2.413 118.179 120.500 0.153 0.000 2.120 50 R HA -0.387 4.069 4.340 0.193 0.000 0.234 50 R C 2.405 178.788 176.300 0.140 0.000 1.123 50 R CA 2.457 58.641 56.100 0.140 0.000 0.975 50 R CB -1.023 29.302 30.300 0.042 0.000 0.866 50 R HN -0.697 7.630 8.270 0.095 0.000 0.446 51 D N -0.012 120.442 120.400 0.090 0.000 2.087 51 D HA -0.279 4.394 4.640 0.055 0.000 0.192 51 D C 1.967 178.305 176.300 0.062 0.000 0.993 51 D CA 3.933 57.970 54.000 0.061 0.000 0.828 51 D CB 0.201 41.023 40.800 0.038 0.000 0.968 51 D HN 0.042 8.373 8.370 0.078 0.085 0.448 52 L N -1.051 120.200 121.223 0.046 0.000 2.201 52 L HA -0.311 4.026 4.340 -0.005 0.000 0.212 52 L C 1.905 178.768 176.870 -0.013 0.000 1.105 52 L CA 2.455 57.292 54.840 -0.005 0.000 0.775 52 L CB -0.005 42.020 42.059 -0.056 0.000 0.913 52 L HN -0.138 8.014 8.230 0.050 0.108 0.440 53 Y N -0.389 119.910 120.300 -0.002 0.000 2.200 53 Y HA -0.301 4.248 4.550 -0.003 0.000 0.290 53 Y C 2.331 178.233 175.900 0.004 0.000 1.137 53 Y CA 3.508 61.608 58.100 -0.001 0.000 1.163 53 Y CB -0.307 38.152 38.460 -0.003 0.000 0.988 53 Y HN -0.328 7.945 8.280 0.209 0.133 0.518 54 S N -0.512 115.293 115.700 0.175 0.000 2.356 54 S HA -0.340 4.193 4.470 0.106 0.000 0.223 54 S C 2.175 176.817 174.600 0.071 0.000 1.032 54 S CA 3.645 61.906 58.200 0.102 0.000 1.005 54 S CB -0.053 63.188 63.200 0.069 0.000 0.867 54 S HN -0.015 8.400 8.310 0.174 0.000 0.449 55 K N 2.060 122.492 120.400 0.053 0.000 2.026 55 K HA -0.306 4.036 4.320 0.037 0.000 0.208 55 K C 1.753 178.374 176.600 0.034 0.000 1.048 55 K CA 2.985 59.293 56.287 0.036 0.000 0.929 55 K CB 0.067 32.581 32.500 0.023 0.000 0.713 55 K HN -0.691 7.592 8.250 0.054 0.000 0.439 56 S N -3.414 112.296 115.700 0.017 0.000 2.469 56 S HA -0.197 4.283 4.470 0.016 0.000 0.238 56 S C 2.207 176.830 174.600 0.038 0.000 0.998 56 S CA 2.732 60.934 58.200 0.003 0.000 0.957 56 S CB -0.401 62.749 63.200 -0.084 0.000 0.764 56 S HN 0.040 8.355 8.310 0.007 0.000 0.514 57 T N 4.799 119.390 114.554 0.062 0.000 2.684 57 T HA -0.344 4.053 4.350 0.079 0.000 0.267 57 T C 0.163 174.894 174.700 0.051 0.000 1.036 57 T CA 4.131 66.272 62.100 0.069 0.000 1.148 57 T CB -0.209 68.702 68.868 0.072 0.000 0.863 57 T HN -0.532 7.577 8.240 0.068 0.172 0.436 58 A N -2.099 120.748 122.820 0.045 0.000 1.911 58 A HA 0.028 4.365 4.320 0.029 0.000 0.212 58 A C 1.358 178.967 177.584 0.041 0.000 1.189 58 A CA 1.535 53.593 52.037 0.035 0.000 0.639 58 A CB -0.075 18.942 19.000 0.029 0.000 0.839 58 A HN -0.745 7.433 8.150 0.046 0.000 0.449 59 A N -1.414 121.445 122.820 0.065 0.000 1.845 59 A HA -0.305 4.071 4.320 0.093 0.000 0.215 59 A C 2.024 179.720 177.584 0.186 0.000 1.195 59 A CA 2.641 54.750 52.037 0.121 0.000 0.616 59 A CB -0.492 18.593 19.000 0.143 0.000 0.832 59 A HN -0.501 7.684 8.150 0.059 0.000 0.443 60 M N -2.163 117.527 119.600 0.149 0.000 2.358 60 M HA -0.294 4.347 4.480 0.268 0.000 0.264 60 M C 1.418 177.785 176.300 0.111 0.000 1.064 60 M CA 2.845 58.236 55.300 0.151 0.000 1.093 60 M CB -0.172 32.456 32.600 0.046 0.000 1.401 60 M HN -0.150 8.082 8.290 0.095 0.115 0.440 61 S N -2.831 112.909 115.700 0.066 0.000 2.474 61 S HA -0.252 4.245 4.470 0.046 0.000 0.235 61 S C 1.560 176.166 174.600 0.010 0.000 0.997 61 S CA 2.862 61.084 58.200 0.038 0.000 0.949 61 S CB -0.364 62.852 63.200 0.026 0.000 0.766 61 S HN 0.143 8.343 8.310 0.064 0.148 0.517 62 T N 4.460 118.993 114.554 -0.034 0.000 2.925 62 T HA -0.023 4.271 4.350 -0.093 0.000 0.245 62 T C 1.634 176.253 174.700 -0.135 0.000 1.025 62 T CA 3.141 65.153 62.100 -0.146 0.000 1.149 62 T CB -0.030 68.650 68.868 -0.313 0.000 0.866 62 T HN -0.355 7.716 8.240 -0.008 0.165 0.437 63 Y N 0.622 120.943 120.300 0.035 0.000 2.497 63 Y HA -0.219 4.377 4.550 0.077 0.000 0.292 63 Y C 2.438 178.394 175.900 0.093 0.000 1.137 63 Y CA 3.443 61.577 58.100 0.057 0.000 1.285 63 Y CB -1.080 37.391 38.460 0.019 0.000 0.991 63 Y HN -0.633 7.613 8.280 -0.056 0.000 0.556 64 T N 2.514 117.177 114.554 0.181 0.000 2.668 64 T HA -0.330 4.121 4.350 0.169 0.000 0.262 64 T C 1.969 176.765 174.700 0.160 0.000 1.045 64 T CA 5.620 67.812 62.100 0.153 0.000 1.152 64 T CB -0.690 68.233 68.868 0.092 0.000 0.864 64 T HN -0.011 8.266 8.240 0.139 0.047 0.419 65 G N 0.459 109.316 108.800 0.095 0.000 2.422 65 G HA2 -0.221 3.762 3.960 0.040 0.000 0.218 65 G HA3 -0.221 3.781 3.960 0.070 0.000 0.218 65 G C 1.241 176.184 174.900 0.072 0.000 1.146 65 G CA 1.692 46.833 45.100 0.068 0.000 0.769 65 G HN -0.556 7.776 8.290 0.070 0.000 0.547 66 I N 2.007 122.626 120.570 0.080 0.000 2.113 66 I HA -0.517 3.675 4.170 0.037 0.000 0.238 66 I C 0.937 177.129 176.117 0.125 0.000 1.070 66 I CA 3.875 65.222 61.300 0.079 0.000 1.332 66 I CB 0.023 38.061 38.000 0.064 0.000 1.044 66 I HN -0.131 8.110 8.210 0.072 0.012 0.402 67 F N -0.017 119.972 119.950 0.065 0.000 2.043 67 F HA -0.487 4.074 4.527 0.056 0.000 0.297 67 F C 1.435 177.253 175.800 0.031 0.000 1.121 67 F CA 3.808 61.842 58.000 0.056 0.000 1.199 67 F CB 0.224 39.261 39.000 0.063 0.000 0.968 67 F HN 0.256 8.632 8.300 0.356 0.137 0.478 68 T N -3.642 110.984 114.554 0.121 0.000 2.977 68 T HA -0.443 3.842 4.350 -0.107 0.000 0.271 68 T C 2.035 176.697 174.700 -0.063 0.000 1.105 68 T CA 3.577 65.678 62.100 0.002 0.000 1.116 68 T CB -0.646 68.286 68.868 0.107 0.000 0.878 68 T HN -0.025 8.397 8.240 0.304 0.000 0.509 69 D N 1.420 121.797 120.400 -0.038 0.000 2.087 69 D HA -0.331 4.294 4.640 -0.024 0.000 0.192 69 D C 1.906 178.161 176.300 -0.076 0.000 0.993 69 D CA 3.815 57.792 54.000 -0.039 0.000 0.828 69 D CB 0.009 40.798 40.800 -0.017 0.000 0.968 69 D HN -0.432 7.759 8.370 0.002 0.180 0.448 70 Q N -1.960 117.770 119.800 -0.116 0.000 2.291 70 Q HA -0.171 4.118 4.340 -0.085 0.000 0.205 70 Q C 2.877 178.778 176.000 -0.165 0.000 0.970 70 Q CA 2.089 57.816 55.803 -0.127 0.000 0.876 70 Q CB -0.302 28.357 28.738 -0.133 0.000 0.935 70 Q HN -0.621 7.575 8.270 -0.122 0.000 0.455 71 V N 1.122 120.892 119.914 -0.240 0.000 2.244 71 V HA -0.442 3.543 4.120 -0.224 0.000 0.244 71 V C 2.036 178.063 176.094 -0.113 0.000 1.042 71 V CA 3.884 66.051 62.300 -0.223 0.000 1.006 71 V CB -0.402 31.248 31.823 -0.288 0.000 0.641 71 V HN -0.751 7.140 8.190 -0.279 0.132 0.446 72 L N -2.384 118.790 121.223 -0.083 0.000 2.079 72 L HA -0.424 3.895 4.340 -0.036 0.000 0.210 72 L C 1.935 178.779 176.870 -0.043 0.000 1.081 72 L CA 3.494 58.307 54.840 -0.045 0.000 0.752 72 L CB -0.556 41.486 42.059 -0.028 0.000 0.896 72 L HN 0.317 8.379 8.230 -0.093 0.112 0.433 73 S N -0.892 114.777 115.700 -0.052 0.000 2.383 73 S HA -0.344 4.107 4.470 -0.032 0.000 0.229 73 S C 2.114 176.690 174.600 -0.040 0.000 1.030 73 S CA 3.533 61.708 58.200 -0.042 0.000 1.002 73 S CB -0.142 63.032 63.200 -0.045 0.000 0.829 73 S HN -0.332 7.846 8.310 -0.066 0.093 0.467 74 V N 1.653 121.536 119.914 -0.052 0.000 2.970 74 V HA -0.204 3.893 4.120 -0.037 0.000 0.260 74 V C 1.235 177.309 176.094 -0.033 0.000 1.100 74 V CA 2.656 64.930 62.300 -0.044 0.000 1.122 74 V CB -0.643 31.146 31.823 -0.057 0.000 0.721 74 V HN -0.465 7.569 8.190 -0.069 0.114 0.483 75 L N -0.225 120.979 121.223 -0.032 0.000 2.083 75 L HA -0.214 4.114 4.340 -0.020 0.000 0.209 75 L C 1.868 178.729 176.870 -0.016 0.000 1.083 75 L CA 3.092 57.919 54.840 -0.021 0.000 0.752 75 L CB -1.188 40.860 42.059 -0.018 0.000 0.899 75 L HN -0.091 7.920 8.230 -0.038 0.197 0.433 76 K N -1.056 119.334 120.400 -0.017 0.000 2.031 76 K HA -0.273 4.040 4.320 -0.011 0.000 0.205 76 K C 2.217 178.809 176.600 -0.013 0.000 1.049 76 K CA 2.966 59.245 56.287 -0.013 0.000 0.939 76 K CB -0.417 32.075 32.500 -0.013 0.000 0.717 76 K HN -0.631 7.595 8.250 -0.021 0.012 0.438 77 G N -1.079 107.712 108.800 -0.015 0.000 2.404 77 G HA2 -0.279 3.672 3.960 -0.015 0.000 0.215 77 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.215 77 G C 0.675 175.568 174.900 -0.012 0.000 1.174 77 G CA 1.047 46.139 45.100 -0.014 0.000 0.780 77 G HN -0.574 7.705 8.290 -0.019 0.000 0.537 78 E N 0.689 120.880 120.200 -0.014 0.000 2.016 78 E HA -0.147 4.196 4.350 -0.010 0.000 0.190 78 E C 0.238 176.832 176.600 -0.009 0.000 0.985 78 E CA 1.113 57.506 56.400 -0.012 0.000 0.802 78 E CB 0.506 30.198 29.700 -0.013 0.000 0.762 78 E HN -0.356 7.994 8.360 -0.017 0.000 0.448 79 E N 0.000 120.195 120.200 -0.009 0.000 2.725 79 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 79 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 79 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 79 E HN 0.000 8.354 8.360 -0.011 0.000 0.440