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 3by7_1_D DATA FIRST_RESID 2 DATA SEQUENCE KNIKIXRLVT GEDIIGNISE SQGLITIKKA FVIIPXQXXX GKPVQLVLSP DATA SEQUENCE WQPYTDDKEI VIDDSKVITI TSPKDDIIKS YESHTSEII 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.007 0.000 0.988 2 K CA 0.000 56.306 56.287 0.031 0.000 0.838 2 K CB 0.000 32.532 32.500 0.053 0.000 1.064 3 N N 3.899 122.597 118.700 -0.003 0.000 2.816 3 N HA 0.223 4.964 4.740 0.001 0.000 0.236 3 N C -0.855 174.618 175.510 -0.062 0.000 1.076 3 N CA -0.520 52.514 53.050 -0.028 0.000 0.902 3 N CB 0.412 38.886 38.487 -0.021 0.000 1.149 3 N HN 0.436 8.816 8.380 -0.000 0.000 0.506 4 I N 2.759 123.266 120.570 -0.104 0.000 2.352 4 I HA 0.313 4.483 4.170 0.001 0.000 0.290 4 I C 0.389 176.390 176.117 -0.194 0.000 1.036 4 I CA -0.148 61.021 61.300 -0.218 0.000 1.336 4 I CB 0.323 38.121 38.000 -0.337 0.000 1.407 4 I HN 0.282 8.492 8.210 -0.000 0.000 0.497 5 K N 6.209 126.493 120.400 -0.195 0.000 2.466 5 K HA 0.660 4.980 4.320 0.001 0.000 0.260 5 K C -0.543 175.960 176.600 -0.162 0.000 1.011 5 K CA -0.774 55.424 56.287 -0.148 0.000 0.871 5 K CB 2.889 35.326 32.500 -0.104 0.000 1.404 5 K HN 0.327 8.577 8.250 -0.000 0.000 0.450 9 L N 3.590 124.765 121.223 -0.081 0.000 2.468 9 L HA 0.364 4.704 4.340 0.001 0.000 0.254 9 L C 1.383 178.246 176.870 -0.012 0.000 1.171 9 L CA -0.597 54.215 54.840 -0.046 0.000 0.809 9 L CB 0.954 42.993 42.059 -0.034 0.000 1.155 9 L HN 0.510 8.740 8.230 -0.000 0.000 0.473 10 V N 0.428 120.347 119.914 0.008 0.000 2.871 10 V HA -0.169 3.952 4.120 0.001 0.000 0.256 10 V C 2.243 178.350 176.094 0.022 0.000 1.082 10 V CA 2.023 64.331 62.300 0.013 0.000 1.105 10 V CB -0.200 31.634 31.823 0.018 0.000 0.713 10 V HN 1.067 9.257 8.190 -0.000 0.000 0.473 11 T N -3.005 111.571 114.554 0.037 0.000 3.160 11 T HA 0.245 4.596 4.350 0.001 0.000 0.257 11 T C 1.522 176.242 174.700 0.033 0.000 1.147 11 T CA 0.999 63.126 62.100 0.045 0.000 1.064 11 T CB 0.370 69.284 68.868 0.077 0.000 0.949 11 T HN 0.977 9.217 8.240 -0.000 0.000 0.526 12 G N 0.959 109.769 108.800 0.017 0.000 2.254 12 G HA2 -0.209 3.752 3.960 0.001 0.000 0.225 12 G HA3 -0.209 3.752 3.960 0.001 0.000 0.225 12 G C -0.124 174.774 174.900 -0.003 0.000 1.003 12 G CA -0.141 44.964 45.100 0.007 0.000 0.622 12 G HN 0.651 8.941 8.290 -0.000 0.000 0.507 13 E N 1.226 121.425 120.200 -0.001 0.000 2.392 13 E HA 0.484 4.834 4.350 0.001 0.000 0.256 13 E C -0.801 175.756 176.600 -0.072 0.000 1.145 13 E CA -0.100 56.287 56.400 -0.022 0.000 0.929 13 E CB 0.752 30.450 29.700 -0.004 0.000 0.998 13 E HN 0.233 8.593 8.360 -0.000 0.000 0.442 14 D N 1.411 121.763 120.400 -0.080 0.000 2.381 14 D HA 0.272 4.913 4.640 0.001 0.000 0.235 14 D C -0.535 175.671 176.300 -0.156 0.000 1.068 14 D CA -0.359 53.577 54.000 -0.106 0.000 0.832 14 D CB 1.081 41.842 40.800 -0.065 0.000 1.101 14 D HN 0.157 8.527 8.370 -0.000 0.000 0.515 15 I N 2.555 122.980 120.570 -0.241 0.000 2.493 15 I HA 0.475 4.646 4.170 0.001 0.000 0.298 15 I C 0.252 176.257 176.117 -0.187 0.000 0.998 15 I CA -0.840 60.271 61.300 -0.316 0.000 1.137 15 I CB 1.958 39.556 38.000 -0.669 0.000 1.310 15 I HN 0.303 8.513 8.210 -0.000 0.000 0.445 16 I N 3.497 124.022 120.570 -0.075 0.000 2.498 16 I HA 0.785 4.955 4.170 0.001 0.000 0.290 16 I C -0.297 175.846 176.117 0.043 0.000 1.032 16 I CA 0.142 61.400 61.300 -0.070 0.000 1.073 16 I CB 1.868 39.839 38.000 -0.049 0.000 1.251 16 I HN 0.704 8.914 8.210 -0.000 0.000 0.426 17 G N 4.657 113.377 108.800 -0.133 0.000 2.495 17 G HA2 0.112 4.073 3.960 0.001 0.000 0.294 17 G HA3 0.112 4.073 3.960 0.001 0.000 0.294 17 G C -1.882 172.982 174.900 -0.059 0.000 1.397 17 G CA -0.777 44.348 45.100 0.042 0.000 0.790 17 G HN 0.487 8.777 8.290 -0.000 0.000 0.486 18 N N 0.524 119.276 118.700 0.086 0.000 2.411 18 N HA 0.344 5.085 4.740 0.001 0.000 0.259 18 N C -0.350 175.177 175.510 0.029 0.000 1.103 18 N CA -0.276 52.802 53.050 0.047 0.000 0.954 18 N CB 0.368 38.919 38.487 0.108 0.000 1.085 18 N HN 0.279 8.659 8.380 -0.000 0.000 0.485 19 I N 1.618 122.185 120.570 -0.005 0.000 2.441 19 I HA 0.291 4.461 4.170 0.001 0.000 0.295 19 I C 0.332 176.449 176.117 0.000 0.000 0.994 19 I CA -0.682 60.614 61.300 -0.007 0.000 1.144 19 I CB 1.201 39.181 38.000 -0.034 0.000 1.314 19 I HN 0.500 8.710 8.210 -0.000 0.000 0.445 20 S N 5.273 120.978 115.700 0.008 0.000 2.538 20 S HA 0.548 5.018 4.470 0.001 0.000 0.288 20 S C -0.847 173.758 174.600 0.007 0.000 1.108 20 S CA -0.757 57.447 58.200 0.008 0.000 0.971 20 S CB 1.960 65.168 63.200 0.014 0.000 1.041 20 S HN 0.546 8.856 8.310 -0.000 0.000 0.483 21 E N 2.255 122.457 120.200 0.003 0.000 2.103 21 E HA 0.380 4.730 4.350 0.001 0.000 0.254 21 E C -0.947 175.656 176.600 0.005 0.000 0.940 21 E CA -0.394 56.008 56.400 0.003 0.000 0.771 21 E CB 1.456 31.155 29.700 -0.003 0.000 1.153 21 E HN 0.484 8.844 8.360 -0.000 0.000 0.428 22 S N 2.581 118.286 115.700 0.009 0.000 2.509 22 S HA 0.294 4.764 4.470 0.001 0.000 0.297 22 S C -0.249 174.356 174.600 0.009 0.000 1.118 22 S CA -0.241 57.964 58.200 0.009 0.000 1.074 22 S CB 0.820 64.026 63.200 0.011 0.000 1.038 22 S HN 0.571 8.881 8.310 -0.000 0.000 0.498 23 Q N 1.012 120.817 119.800 0.008 0.000 1.362 23 Q HA -0.219 4.122 4.340 0.001 0.000 0.377 23 Q C 0.855 176.859 176.000 0.007 0.000 0.972 23 Q CA 1.775 57.582 55.803 0.007 0.000 0.658 23 Q CB -1.442 27.302 28.738 0.009 0.000 4.537 23 Q HN 0.941 9.211 8.270 -0.000 0.000 0.581 24 G N 0.041 108.846 108.800 0.008 0.000 3.591 24 G HA2 0.490 4.451 3.960 0.001 0.000 0.282 24 G HA3 0.490 4.451 3.960 0.001 0.000 0.282 24 G C -0.549 174.358 174.900 0.011 0.000 1.238 24 G CA -0.060 45.045 45.100 0.008 0.000 0.993 24 G HN 0.162 8.452 8.290 -0.000 0.000 0.542 25 L N 0.304 121.535 121.223 0.013 0.000 2.370 25 L HA 0.582 4.923 4.340 0.001 0.000 0.266 25 L C -0.540 176.341 176.870 0.019 0.000 1.002 25 L CA -1.042 53.809 54.840 0.019 0.000 0.818 25 L CB 2.685 44.758 42.059 0.022 0.000 1.325 25 L HN -0.076 8.154 8.230 -0.000 0.000 0.418 26 I N 1.203 121.787 120.570 0.024 0.000 2.354 26 I HA 0.302 4.472 4.170 0.001 0.000 0.292 26 I C -0.297 175.843 176.117 0.039 0.000 0.989 26 I CA -0.260 61.053 61.300 0.022 0.000 1.188 26 I CB 1.960 39.967 38.000 0.011 0.000 1.342 26 I HN 0.527 8.738 8.210 -0.000 0.000 0.457 27 T N 7.272 121.848 114.554 0.036 0.000 2.767 27 T HA 0.587 4.938 4.350 0.001 0.000 0.284 27 T C -0.091 174.641 174.700 0.054 0.000 0.973 27 T CA -0.299 61.831 62.100 0.050 0.000 0.996 27 T CB 0.777 69.669 68.868 0.041 0.000 0.927 27 T HN 0.279 8.519 8.240 -0.000 0.000 0.456 28 I N 2.276 122.895 120.570 0.083 0.000 2.378 28 I HA 0.432 4.603 4.170 0.001 0.000 0.291 28 I C 0.141 176.324 176.117 0.109 0.000 0.992 28 I CA -1.084 60.271 61.300 0.091 0.000 1.154 28 I CB 1.519 39.585 38.000 0.111 0.000 1.315 28 I HN 0.225 8.435 8.210 -0.000 0.000 0.448 29 K N 3.326 123.791 120.400 0.109 0.000 2.207 29 K HA 0.673 4.994 4.320 0.001 0.000 0.255 29 K C 0.128 176.834 176.600 0.177 0.000 0.941 29 K CA -0.618 55.741 56.287 0.120 0.000 0.825 29 K CB 1.472 34.034 32.500 0.103 0.000 1.119 29 K HN 0.801 9.051 8.250 -0.000 0.000 0.430 30 K N -0.873 119.619 120.400 0.153 0.000 3.689 30 K HA -0.111 4.209 4.320 0.001 0.000 0.276 30 K C 0.000 176.768 176.600 0.280 0.000 0.932 30 K CA 1.057 57.459 56.287 0.192 0.000 0.758 30 K CB -2.384 30.266 32.500 0.250 0.000 1.500 30 K HN 1.374 9.624 8.250 -0.000 0.000 0.448 31 A N 0.947 123.835 122.820 0.114 0.000 2.328 31 A HA 0.867 5.187 4.320 0.001 0.000 0.284 31 A C -0.256 177.282 177.584 -0.077 0.000 1.160 31 A CA -0.434 51.695 52.037 0.153 0.000 0.818 31 A CB 0.256 19.399 19.000 0.239 0.000 1.087 31 A HN 1.041 9.191 8.150 -0.000 0.000 0.504 32 F N 1.381 121.410 119.950 0.131 0.000 2.551 32 F HA 0.464 4.992 4.527 0.001 0.000 0.316 32 F C 0.134 175.930 175.800 -0.008 0.000 1.089 32 F CA -0.678 57.359 58.000 0.061 0.000 0.915 32 F CB 2.290 41.288 39.000 -0.004 0.000 1.186 32 F HN 0.378 8.678 8.300 -0.000 0.000 0.456 33 V N 3.730 123.739 119.914 0.160 0.000 2.583 33 V HA 0.257 4.378 4.120 0.001 0.000 0.287 33 V C 0.198 176.337 176.094 0.075 0.000 1.051 33 V CA -0.606 61.733 62.300 0.064 0.000 1.010 33 V CB 1.026 32.904 31.823 0.091 0.000 0.988 33 V HN 0.525 8.715 8.190 -0.000 0.000 0.478 34 I N 5.476 126.062 120.570 0.026 0.000 2.281 34 I HA 0.332 4.503 4.170 0.001 0.000 0.293 34 I C -0.203 175.924 176.117 0.017 0.000 1.085 34 I CA 0.140 61.452 61.300 0.020 0.000 1.257 34 I CB 0.411 38.411 38.000 -0.000 0.000 1.430 34 I HN 0.485 8.695 8.210 -0.000 0.000 0.489 35 I N 9.379 129.964 120.570 0.026 0.000 2.304 35 I HA 0.320 4.490 4.170 0.001 0.000 0.291 35 I C -1.971 174.158 176.117 0.020 0.000 1.018 35 I CA -1.670 59.645 61.300 0.025 0.000 1.260 35 I CB 0.946 38.966 38.000 0.034 0.000 1.390 35 I HN 0.328 8.538 8.210 -0.000 0.000 0.475 43 K N 0.668 121.070 120.400 0.004 0.000 2.149 43 K HA 1.027 5.348 4.320 0.001 0.000 0.241 43 K C -2.540 174.062 176.600 0.004 0.000 1.083 43 K CA -1.324 54.965 56.287 0.004 0.000 0.885 43 K CB -0.519 31.983 32.500 0.004 0.000 1.374 43 K HN 0.283 8.533 8.250 -0.000 0.000 0.511 44 P HA 0.150 4.570 4.420 -0.000 0.000 0.267 44 P C -0.479 176.824 177.300 0.005 0.000 1.195 44 P CA -0.311 62.791 63.100 0.004 0.000 0.773 44 P CB 0.339 32.041 31.700 0.004 0.000 0.837 45 V N -0.237 119.680 119.914 0.005 0.000 2.350 45 V HA 0.361 4.482 4.120 0.001 0.000 0.276 45 V C -0.099 175.999 176.094 0.008 0.000 1.028 45 V CA -0.655 61.649 62.300 0.006 0.000 0.860 45 V CB 1.264 33.090 31.823 0.005 0.000 0.990 45 V HN 0.388 8.578 8.190 -0.000 0.000 0.453 46 Q N 5.710 125.516 119.800 0.011 0.000 2.296 46 Q HA 0.591 4.931 4.340 0.001 0.000 0.257 46 Q C -0.504 175.505 176.000 0.016 0.000 0.942 46 Q CA -0.438 55.373 55.803 0.014 0.000 0.939 46 Q CB 1.288 30.035 28.738 0.015 0.000 1.198 46 Q HN 0.879 9.149 8.270 -0.000 0.000 0.429 47 L N 3.410 124.643 121.223 0.017 0.000 2.326 47 L HA 0.592 4.932 4.340 0.001 0.000 0.278 47 L C -0.208 176.677 176.870 0.026 0.000 1.092 47 L CA -0.677 54.174 54.840 0.018 0.000 0.810 47 L CB 1.452 43.519 42.059 0.014 0.000 1.153 47 L HN 0.384 8.614 8.230 -0.000 0.000 0.439 48 V N 4.814 124.744 119.914 0.026 0.000 2.487 48 V HA 0.379 4.500 4.120 0.001 0.000 0.298 48 V C 0.033 176.133 176.094 0.011 0.000 1.028 48 V CA -0.500 61.821 62.300 0.034 0.000 0.860 48 V CB 2.108 33.957 31.823 0.044 0.000 0.991 48 V HN 0.507 8.697 8.190 -0.000 0.000 0.427 49 L N 4.257 125.445 121.223 -0.059 0.000 2.265 49 L HA 0.621 4.961 4.340 0.001 0.000 0.288 49 L C 0.271 177.123 176.870 -0.030 0.000 1.058 49 L CA 0.197 54.947 54.840 -0.149 0.000 0.809 49 L CB 1.535 43.232 42.059 -0.602 0.000 1.179 49 L HN 0.707 8.937 8.230 -0.000 0.000 0.429 50 S N 4.661 120.485 115.700 0.206 0.000 2.542 50 S HA 0.640 5.111 4.470 0.001 0.000 0.293 50 S C -2.696 172.039 174.600 0.226 0.000 1.089 50 S CA -1.623 56.730 58.200 0.255 0.000 0.961 50 S CB 2.199 65.470 63.200 0.118 0.000 1.062 50 S HN 0.213 8.523 8.310 -0.000 0.000 0.483 51 P HA 0.039 4.459 4.420 -0.000 0.000 0.262 51 P C -0.134 177.067 177.300 -0.166 0.000 1.182 51 P CA 0.018 62.835 63.100 -0.472 0.000 0.761 51 P CB 0.197 31.698 31.700 -0.333 0.000 0.795 52 W N 4.409 125.495 121.300 -0.357 0.000 2.407 52 W HA -0.027 4.634 4.660 0.001 0.000 0.305 52 W C 0.794 177.182 176.519 -0.218 0.000 1.196 52 W CA 2.035 59.254 57.345 -0.209 0.000 1.311 52 W CB -0.732 28.635 29.460 -0.154 0.000 1.135 52 W HN 0.339 8.519 8.180 -0.000 0.000 0.514 53 Q N 1.644 121.249 119.800 -0.326 0.000 2.571 53 Q HA 0.327 4.668 4.340 0.001 0.000 0.243 53 Q C -1.956 173.831 176.000 -0.354 0.000 1.055 53 Q CA -1.040 54.453 55.803 -0.516 0.000 0.815 53 Q CB 0.145 28.542 28.738 -0.568 0.000 1.151 53 Q HN 0.265 8.535 8.270 -0.000 0.000 0.519 54 P HA -0.064 4.356 4.420 -0.000 0.000 0.236 54 P C -0.032 177.202 177.300 -0.109 0.000 1.177 54 P CA 0.652 63.596 63.100 -0.260 0.000 0.773 54 P CB 0.227 31.761 31.700 -0.277 0.000 0.878 55 Y N -0.274 119.960 120.300 -0.110 0.000 2.462 55 Y HA 0.305 4.856 4.550 0.001 0.000 0.293 55 Y C 1.137 176.983 175.900 -0.090 0.000 1.195 55 Y CA -0.311 57.734 58.100 -0.091 0.000 1.276 55 Y CB -0.692 37.711 38.460 -0.095 0.000 1.082 55 Y HN -0.089 8.191 8.280 -0.000 0.000 0.514 56 T N -1.343 113.219 114.554 0.013 0.000 2.894 56 T HA 0.470 4.820 4.350 0.001 0.000 0.309 56 T C 0.402 175.083 174.700 -0.031 0.000 1.208 56 T CA 0.193 62.283 62.100 -0.017 0.000 1.016 56 T CB 1.295 70.132 68.868 -0.051 0.000 1.192 56 T HN 0.244 8.484 8.240 -0.000 0.000 0.491 57 D N 1.558 121.946 120.400 -0.020 0.000 2.349 57 D HA 0.189 4.830 4.640 0.001 0.000 0.214 57 D C 0.251 176.541 176.300 -0.017 0.000 1.063 57 D CA -0.181 53.809 54.000 -0.016 0.000 0.847 57 D CB -0.014 40.782 40.800 -0.006 0.000 0.933 57 D HN 0.593 8.963 8.370 -0.000 0.000 0.513 58 D N 0.016 120.403 120.400 -0.023 0.000 2.488 58 D HA 0.344 4.984 4.640 0.001 0.000 0.238 58 D C 1.672 177.968 176.300 -0.006 0.000 1.138 58 D CA 0.668 54.660 54.000 -0.014 0.000 0.873 58 D CB 1.589 42.376 40.800 -0.021 0.000 1.183 58 D HN 0.403 8.773 8.370 -0.000 0.000 0.458 59 K N 1.578 121.983 120.400 0.009 0.000 2.137 59 K HA 0.017 4.338 4.320 0.001 0.000 0.202 59 K C 0.964 177.587 176.600 0.038 0.000 1.052 59 K CA 0.606 56.907 56.287 0.023 0.000 0.961 59 K CB -0.039 32.477 32.500 0.026 0.000 0.741 59 K HN 0.359 8.609 8.250 -0.000 0.000 0.452 60 E N -0.699 119.523 120.200 0.035 0.000 2.183 60 E HA 0.663 5.014 4.350 0.001 0.000 0.271 60 E C -1.027 175.602 176.600 0.049 0.000 0.919 60 E CA -0.648 55.781 56.400 0.049 0.000 0.781 60 E CB 1.676 31.400 29.700 0.040 0.000 1.140 60 E HN 0.421 8.781 8.360 -0.000 0.000 0.402 61 I N 1.338 121.958 120.570 0.083 0.000 2.498 61 I HA 0.444 4.614 4.170 0.001 0.000 0.290 61 I C -0.719 175.468 176.117 0.117 0.000 1.032 61 I CA -0.997 60.360 61.300 0.095 0.000 1.073 61 I CB 2.261 40.362 38.000 0.169 0.000 1.251 61 I HN 0.274 8.484 8.210 -0.000 0.000 0.426 62 V N 6.712 126.678 119.914 0.087 0.000 2.435 62 V HA 0.545 4.665 4.120 0.001 0.000 0.290 62 V C -0.143 176.011 176.094 0.100 0.000 1.030 62 V CA -0.536 61.812 62.300 0.081 0.000 0.881 62 V CB 1.576 33.428 31.823 0.049 0.000 0.983 62 V HN 0.546 8.736 8.190 -0.000 0.000 0.445 63 I N 0.315 120.948 120.570 0.105 0.000 2.608 63 I HA 0.676 4.847 4.170 0.001 0.000 0.295 63 I C -0.563 175.591 176.117 0.062 0.000 1.049 63 I CA -0.867 60.496 61.300 0.105 0.000 1.063 63 I CB 1.953 40.040 38.000 0.144 0.000 1.248 63 I HN 0.433 8.643 8.210 -0.000 0.000 0.424 64 D N 3.540 123.971 120.400 0.051 0.000 2.382 64 D HA -0.002 4.638 4.640 0.001 0.000 0.245 64 D C 1.079 177.395 176.300 0.027 0.000 1.120 64 D CA 0.058 54.078 54.000 0.033 0.000 0.890 64 D CB 1.077 41.894 40.800 0.028 0.000 1.201 64 D HN 0.751 9.121 8.370 -0.000 0.000 0.433 65 D N 1.158 121.568 120.400 0.017 0.000 2.310 65 D HA -0.184 4.457 4.640 0.001 0.000 0.212 65 D C 1.314 177.618 176.300 0.006 0.000 0.965 65 D CA 0.780 54.784 54.000 0.007 0.000 0.879 65 D CB -0.171 40.631 40.800 0.003 0.000 0.921 65 D HN 0.335 8.705 8.370 -0.000 0.000 0.510 66 S N 0.763 116.469 115.700 0.011 0.000 2.442 66 S HA -0.114 4.357 4.470 0.001 0.000 0.236 66 S C 1.584 176.192 174.600 0.013 0.000 1.007 66 S CA 0.399 58.605 58.200 0.010 0.000 0.965 66 S CB -0.145 63.063 63.200 0.012 0.000 0.773 66 S HN 0.071 8.381 8.310 -0.000 0.000 0.504 67 K N 1.203 121.615 120.400 0.019 0.000 2.417 67 K HA 0.357 4.678 4.320 0.001 0.000 0.196 67 K C -0.301 176.306 176.600 0.012 0.000 1.023 67 K CA 0.018 56.321 56.287 0.026 0.000 1.122 67 K CB 0.253 32.783 32.500 0.050 0.000 0.850 67 K HN 0.328 8.578 8.250 -0.000 0.000 0.521 68 V N 1.729 121.641 119.914 -0.003 0.000 2.448 68 V HA 0.271 4.392 4.120 0.001 0.000 0.295 68 V C 1.389 177.471 176.094 -0.021 0.000 1.025 68 V CA -0.512 61.775 62.300 -0.023 0.000 0.859 68 V CB 1.776 33.579 31.823 -0.034 0.000 0.988 68 V HN -0.025 8.165 8.190 -0.000 0.000 0.431 69 I N 2.735 123.290 120.570 -0.026 0.000 2.339 69 I HA 0.044 4.215 4.170 0.001 0.000 0.245 69 I C 0.955 177.056 176.117 -0.026 0.000 1.096 69 I CA 1.048 62.335 61.300 -0.021 0.000 1.408 69 I CB 0.194 38.183 38.000 -0.019 0.000 1.092 69 I HN 0.777 8.987 8.210 -0.000 0.000 0.423 70 T N -0.685 113.848 114.554 -0.035 0.000 2.909 70 T HA 0.692 5.043 4.350 0.001 0.000 0.299 70 T C -0.697 173.974 174.700 -0.049 0.000 1.073 70 T CA -0.584 61.494 62.100 -0.037 0.000 0.999 70 T CB 2.464 71.311 68.868 -0.035 0.000 1.098 70 T HN -0.068 8.172 8.240 -0.000 0.000 0.477 71 I N 1.480 122.022 120.570 -0.046 0.000 2.436 71 I HA 0.626 4.796 4.170 0.001 0.000 0.289 71 I C -0.236 175.850 176.117 -0.051 0.000 1.010 71 I CA -0.605 60.662 61.300 -0.055 0.000 1.098 71 I CB 2.273 40.242 38.000 -0.051 0.000 1.266 71 I HN 0.774 8.984 8.210 -0.000 0.000 0.434 72 T N 3.542 118.060 114.554 -0.061 0.000 2.956 72 T HA 0.402 4.752 4.350 0.001 0.000 0.312 72 T C -0.767 173.894 174.700 -0.065 0.000 1.151 72 T CA -0.563 61.504 62.100 -0.055 0.000 1.024 72 T CB 1.371 70.209 68.868 -0.051 0.000 1.140 72 T HN 0.625 8.865 8.240 -0.000 0.000 0.473 73 S N 5.221 120.886 115.700 -0.057 0.000 2.475 73 S HA 0.664 5.135 4.470 0.001 0.000 0.281 73 S C -2.306 172.257 174.600 -0.062 0.000 1.198 73 S CA -1.069 57.092 58.200 -0.064 0.000 1.063 73 S CB 0.595 63.764 63.200 -0.052 0.000 0.972 73 S HN 0.666 8.976 8.310 -0.000 0.000 0.486 74 P HA 0.239 4.659 4.420 -0.000 0.000 0.274 74 P C -0.539 176.733 177.300 -0.046 0.000 1.231 74 P CA -0.616 62.444 63.100 -0.067 0.000 0.790 74 P CB 0.563 32.208 31.700 -0.093 0.000 0.951 75 K N 0.308 120.688 120.400 -0.034 0.000 2.380 75 K HA 0.095 4.415 4.320 0.001 0.000 0.267 75 K C 1.659 178.248 176.600 -0.018 0.000 0.990 75 K CA 0.763 57.036 56.287 -0.023 0.000 0.946 75 K CB -0.115 32.376 32.500 -0.017 0.000 0.937 75 K HN 0.548 8.798 8.250 -0.000 0.000 0.491 76 D N 1.436 121.828 120.400 -0.013 0.000 2.149 76 D HA -0.228 4.413 4.640 0.001 0.000 0.198 76 D C 1.609 177.909 176.300 0.001 0.000 0.990 76 D CA 2.016 56.012 54.000 -0.007 0.000 0.839 76 D CB -0.839 39.958 40.800 -0.005 0.000 0.948 76 D HN 0.722 9.092 8.370 -0.000 0.000 0.460 77 D N -0.136 120.265 120.400 0.001 0.000 2.133 77 D HA -0.164 4.477 4.640 0.001 0.000 0.195 77 D C 2.283 178.593 176.300 0.015 0.000 0.997 77 D CA 1.324 55.328 54.000 0.007 0.000 0.840 77 D CB -0.715 40.087 40.800 0.004 0.000 0.947 77 D HN 0.736 9.106 8.370 -0.000 0.000 0.452 78 I N 0.380 120.956 120.570 0.010 0.000 2.439 78 I HA -0.057 4.113 4.170 0.001 0.000 0.251 78 I C 2.757 178.900 176.117 0.043 0.000 1.139 78 I CA 0.935 62.247 61.300 0.020 0.000 1.438 78 I CB -0.418 37.581 38.000 -0.003 0.000 1.085 78 I HN 0.200 8.410 8.210 -0.000 0.000 0.427 79 I N 1.383 121.965 120.570 0.020 0.000 2.252 79 I HA -0.249 3.922 4.170 0.001 0.000 0.245 79 I C 3.148 179.324 176.117 0.098 0.000 1.102 79 I CA 1.482 62.806 61.300 0.039 0.000 1.385 79 I CB -1.139 36.858 38.000 -0.005 0.000 1.064 79 I HN 0.165 8.375 8.210 -0.000 0.000 0.414 80 K N 1.748 122.183 120.400 0.058 0.000 2.032 80 K HA -0.191 4.130 4.320 0.001 0.000 0.209 80 K C 2.257 178.890 176.600 0.054 0.000 1.048 80 K CA 2.222 58.538 56.287 0.048 0.000 0.927 80 K CB -1.501 31.013 32.500 0.023 0.000 0.712 80 K HN 0.594 8.844 8.250 -0.000 0.000 0.441 81 S N -0.540 115.197 115.700 0.062 0.000 2.382 81 S HA -0.170 4.300 4.470 0.001 0.000 0.228 81 S C 2.077 176.739 174.600 0.102 0.000 1.027 81 S CA 1.294 59.534 58.200 0.067 0.000 0.991 81 S CB -0.742 62.504 63.200 0.078 0.000 0.823 81 S HN 0.628 8.938 8.310 -0.000 0.000 0.469 82 Y N 2.971 123.256 120.300 -0.025 0.000 2.145 82 Y HA -0.157 4.394 4.550 0.001 0.000 0.286 82 Y C 2.911 178.787 175.900 -0.041 0.000 1.145 82 Y CA 2.319 60.372 58.100 -0.078 0.000 1.148 82 Y CB -0.981 37.437 38.460 -0.070 0.000 0.981 82 Y HN 0.390 8.670 8.280 -0.000 0.000 0.507 83 E N 0.041 120.339 120.200 0.163 0.000 2.051 83 E HA -0.227 4.124 4.350 0.001 0.000 0.192 83 E C 2.185 178.759 176.600 -0.043 0.000 0.991 83 E CA 1.912 58.359 56.400 0.078 0.000 0.799 83 E CB -1.422 28.341 29.700 0.106 0.000 0.748 83 E HN 0.666 9.026 8.360 -0.000 0.000 0.449 84 S N -0.864 114.807 115.700 -0.049 0.000 2.481 84 S HA -0.101 4.370 4.470 0.001 0.000 0.231 84 S C 1.856 176.344 174.600 -0.186 0.000 0.996 84 S CA 1.245 59.384 58.200 -0.100 0.000 0.942 84 S CB -0.464 62.678 63.200 -0.097 0.000 0.768 84 S HN 0.726 9.036 8.310 -0.000 0.000 0.520 85 H N 1.242 120.154 119.070 -0.263 0.000 2.547 85 H HA 0.107 4.664 4.556 0.001 0.000 0.272 85 H C 1.812 176.927 175.328 -0.355 0.000 0.989 85 H CA 1.543 57.362 56.048 -0.382 0.000 1.214 85 H CB 0.365 29.709 29.762 -0.698 0.000 1.389 85 H HN 0.752 9.032 8.280 -0.000 0.000 0.577 86 T N -3.748 110.690 114.554 -0.193 0.000 3.009 86 T HA 0.206 4.557 4.350 0.001 0.000 0.267 86 T C 0.427 175.098 174.700 -0.047 0.000 0.942 86 T CA 0.165 62.192 62.100 -0.122 0.000 0.883 86 T CB 0.473 69.198 68.868 -0.239 0.000 1.192 86 T HN 0.185 8.425 8.240 -0.000 0.000 0.524 87 S N 0.218 115.889 115.700 -0.049 0.000 2.688 87 S HA 0.735 5.206 4.470 0.001 0.000 0.275 87 S C -2.124 172.464 174.600 -0.021 0.000 1.175 87 S CA -0.926 57.264 58.200 -0.017 0.000 0.818 87 S CB 2.063 65.267 63.200 0.006 0.000 1.157 87 S HN 0.121 8.431 8.310 -0.000 0.000 0.482 88 E N 0.444 120.639 120.200 -0.009 0.000 2.179 88 E HA 0.658 5.009 4.350 0.001 0.000 0.275 88 E C -0.346 176.249 176.600 -0.007 0.000 0.945 88 E CA -0.597 55.796 56.400 -0.011 0.000 0.792 88 E CB 1.216 30.911 29.700 -0.008 0.000 1.125 88 E HN 0.639 8.999 8.360 -0.000 0.000 0.397 89 I N -0.710 119.852 120.570 -0.012 0.000 3.237 89 I HA 0.553 4.724 4.170 0.001 0.000 0.308 89 I C -0.254 175.859 176.117 -0.007 0.000 1.093 89 I CA -1.083 60.212 61.300 -0.010 0.000 1.001 89 I CB 0.182 38.172 38.000 -0.017 0.000 1.245 89 I HN 0.258 8.468 8.210 -0.000 0.000 0.485 90 I N 0.000 120.567 120.570 -0.005 0.000 2.984 90 I HA 0.000 4.171 4.170 0.001 0.000 0.288 90 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 90 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 90 I HN 0.000 8.210 8.210 -0.000 0.000 0.494