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 3jxd_1_R DATA FIRST_RESID 3 DATA SEQUENCE TQLMGERIRA RRKKLKIRQA ALGKMVGVSN VAISQWERSE TEPNGENLLA DATA SEQUENCE LSKALQCSPD YLLKGD 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 3 T HA 0.000 4.350 4.350 0.000 0.000 0.228 3 T C 0.000 174.690 174.700 -0.017 0.000 1.109 3 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 4 Q N 1.953 121.739 119.800 -0.022 0.000 2.297 4 Q HA 0.494 4.833 4.340 -0.002 0.000 0.267 4 Q C -0.944 175.029 176.000 -0.045 0.000 1.006 4 Q CA -0.045 55.741 55.803 -0.029 0.000 0.896 4 Q CB 0.287 29.005 28.738 -0.034 0.000 1.186 4 Q HN 0.418 8.688 8.270 0.000 0.000 0.392 5 L N 3.767 124.968 121.223 -0.037 0.000 2.421 5 L HA 0.169 4.508 4.340 -0.002 0.000 0.263 5 L C 1.595 178.427 176.870 -0.063 0.000 1.122 5 L CA -0.263 54.552 54.840 -0.042 0.000 0.804 5 L CB 0.537 42.584 42.059 -0.019 0.000 1.150 5 L HN 0.824 9.054 8.230 0.000 0.000 0.457 6 M N 1.251 120.805 119.600 -0.077 0.000 2.106 6 M HA -0.160 4.319 4.480 -0.002 0.000 0.259 6 M C 1.768 178.037 176.300 -0.052 0.000 1.068 6 M CA 2.529 57.769 55.300 -0.100 0.000 1.100 6 M CB -0.314 32.219 32.600 -0.112 0.000 1.351 6 M HN 0.875 9.165 8.290 0.000 0.000 0.404 7 G N -0.207 108.588 108.800 -0.007 0.000 2.422 7 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.218 7 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.218 7 G C 1.188 176.110 174.900 0.038 0.000 1.146 7 G CA 0.985 46.111 45.100 0.044 0.000 0.769 7 G HN 0.646 8.936 8.290 0.000 0.000 0.547 8 E N 0.255 120.463 120.200 0.014 0.000 2.085 8 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 8 E C 2.714 179.326 176.600 0.021 0.000 0.994 8 E CA 0.719 57.128 56.400 0.016 0.000 0.801 8 E CB -0.139 29.564 29.700 0.004 0.000 0.743 8 E HN 0.351 8.711 8.360 0.000 0.000 0.453 9 R N 0.338 120.832 120.500 -0.010 0.000 2.115 9 R HA -0.063 4.276 4.340 -0.002 0.000 0.230 9 R C 2.394 178.739 176.300 0.076 0.000 1.111 9 R CA 0.879 56.987 56.100 0.013 0.000 0.976 9 R CB -0.249 29.950 30.300 -0.168 0.000 0.870 9 R HN 0.209 8.479 8.270 0.000 0.000 0.445 10 I N 0.325 120.928 120.570 0.055 0.000 2.179 10 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 10 I C 2.780 178.956 176.117 0.099 0.000 1.088 10 I CA 1.287 62.644 61.300 0.094 0.000 1.357 10 I CB -0.259 37.814 38.000 0.122 0.000 1.051 10 I HN 0.125 8.335 8.210 0.000 0.000 0.409 11 R N 1.236 121.785 120.500 0.082 0.000 2.092 11 R HA -0.148 4.191 4.340 -0.002 0.000 0.231 11 R C 2.367 178.706 176.300 0.064 0.000 1.119 11 R CA 1.436 57.578 56.100 0.070 0.000 0.970 11 R CB -0.234 30.099 30.300 0.055 0.000 0.864 11 R HN 0.342 8.612 8.270 0.000 0.000 0.440 12 A N 1.441 124.302 122.820 0.068 0.000 1.883 12 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 12 A C 2.083 179.711 177.584 0.073 0.000 1.186 12 A CA 1.278 53.356 52.037 0.069 0.000 0.624 12 A CB -0.408 18.642 19.000 0.084 0.000 0.822 12 A HN 0.245 8.395 8.150 0.000 0.000 0.444 13 R N -0.583 119.975 120.500 0.096 0.000 2.092 13 R HA -0.078 4.261 4.340 -0.002 0.000 0.231 13 R C 2.282 178.621 176.300 0.064 0.000 1.119 13 R CA 1.475 57.626 56.100 0.085 0.000 0.970 13 R CB -0.786 29.585 30.300 0.117 0.000 0.864 13 R HN 0.716 8.986 8.270 0.000 0.000 0.440 14 R N 1.215 121.756 120.500 0.069 0.000 2.075 14 R HA -0.058 4.281 4.340 -0.002 0.000 0.232 14 R C 1.737 178.061 176.300 0.041 0.000 1.126 14 R CA 1.158 57.292 56.100 0.056 0.000 0.963 14 R CB 0.085 30.422 30.300 0.061 0.000 0.858 14 R HN -0.040 8.230 8.270 0.000 0.000 0.435 15 K N 0.610 121.034 120.400 0.040 0.000 2.209 15 K HA -0.150 4.169 4.320 -0.002 0.000 0.204 15 K C 1.900 178.515 176.600 0.025 0.000 1.048 15 K CA 0.994 57.299 56.287 0.030 0.000 0.940 15 K CB -0.050 32.468 32.500 0.029 0.000 0.729 15 K HN 0.028 8.278 8.250 0.000 0.000 0.451 16 K N 1.386 121.802 120.400 0.027 0.000 2.155 16 K HA 0.027 4.346 4.320 -0.002 0.000 0.203 16 K C 1.885 178.494 176.600 0.015 0.000 1.052 16 K CA 0.751 57.050 56.287 0.019 0.000 0.948 16 K CB -0.097 32.414 32.500 0.018 0.000 0.728 16 K HN 0.042 8.292 8.250 0.000 0.000 0.448 17 L N 0.453 121.688 121.223 0.020 0.000 2.395 17 L HA 0.044 4.382 4.340 -0.002 0.000 0.218 17 L C 0.335 177.214 176.870 0.015 0.000 1.130 17 L CA 0.424 55.274 54.840 0.017 0.000 0.826 17 L CB -0.305 41.768 42.059 0.022 0.000 0.941 17 L HN 0.181 8.411 8.230 0.000 0.000 0.451 18 K N 0.842 121.251 120.400 0.016 0.000 3.069 18 K HA -0.200 4.119 4.320 -0.002 0.000 0.267 18 K C 0.008 176.616 176.600 0.013 0.000 1.082 18 K CA 0.736 57.032 56.287 0.014 0.000 0.782 18 K CB -2.018 30.488 32.500 0.010 0.000 1.230 18 K HN 0.532 8.782 8.250 0.000 0.000 0.488 19 I N -2.713 117.867 120.570 0.016 0.000 2.676 19 I HA 0.554 4.723 4.170 -0.002 0.000 0.309 19 I C 0.445 176.569 176.117 0.012 0.000 0.990 19 I CA -1.289 60.020 61.300 0.014 0.000 1.168 19 I CB 1.218 39.227 38.000 0.016 0.000 1.343 19 I HN -0.227 7.983 8.210 0.000 0.000 0.482 20 R N 2.165 122.669 120.500 0.007 0.000 2.637 20 R HA 0.231 4.570 4.340 -0.002 0.000 0.269 20 R C 1.005 177.305 176.300 0.000 0.000 1.089 20 R CA -0.309 55.792 56.100 0.002 0.000 1.177 20 R CB 0.288 30.586 30.300 -0.003 0.000 1.091 20 R HN 0.727 8.997 8.270 0.000 0.000 0.540 21 Q N 0.725 120.520 119.800 -0.007 0.000 2.133 21 Q HA -0.256 4.083 4.340 -0.002 0.000 0.208 21 Q C 1.715 177.696 176.000 -0.032 0.000 0.991 21 Q CA 2.298 58.089 55.803 -0.020 0.000 0.867 21 Q CB -0.260 28.456 28.738 -0.036 0.000 0.911 21 Q HN 0.722 8.992 8.270 0.000 0.000 0.417 22 A N 1.091 123.894 122.820 -0.030 0.000 1.902 22 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 22 A C 2.336 179.909 177.584 -0.019 0.000 1.181 22 A CA 1.628 53.646 52.037 -0.032 0.000 0.623 22 A CB -0.844 18.141 19.000 -0.026 0.000 0.818 22 A HN 0.419 8.569 8.150 0.000 0.000 0.443 23 A N -0.582 122.232 122.820 -0.009 0.000 1.908 23 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 23 A C 2.146 179.735 177.584 0.008 0.000 1.181 23 A CA 1.824 53.861 52.037 0.001 0.000 0.627 23 A CB -0.594 18.409 19.000 0.005 0.000 0.818 23 A HN 0.692 8.842 8.150 0.000 0.000 0.445 24 L N 0.020 121.250 121.223 0.012 0.000 2.056 24 L HA 0.048 4.387 4.340 -0.002 0.000 0.207 24 L C 2.419 179.305 176.870 0.026 0.000 1.078 24 L CA 2.265 57.123 54.840 0.031 0.000 0.749 24 L CB -1.217 40.869 42.059 0.046 0.000 0.901 24 L HN 0.299 8.529 8.230 0.000 0.000 0.433 25 G N -0.585 108.207 108.800 -0.012 0.000 2.476 25 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.218 25 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.218 25 G C 1.739 176.633 174.900 -0.009 0.000 1.164 25 G CA 1.041 46.117 45.100 -0.041 0.000 0.768 25 G HN 0.441 8.731 8.290 0.000 0.000 0.560 26 K N -0.266 120.130 120.400 -0.006 0.000 2.063 26 K HA -0.068 4.251 4.320 -0.002 0.000 0.208 26 K C 2.669 179.280 176.600 0.018 0.000 1.048 26 K CA 1.507 57.796 56.287 0.003 0.000 0.928 26 K CB -0.223 32.277 32.500 0.001 0.000 0.713 26 K HN 0.363 8.613 8.250 0.000 0.000 0.442 27 M N -0.089 119.526 119.600 0.026 0.000 2.213 27 M HA -0.137 4.342 4.480 -0.002 0.000 0.263 27 M C 1.931 178.262 176.300 0.050 0.000 1.062 27 M CA 1.060 56.381 55.300 0.036 0.000 1.105 27 M CB 0.153 32.776 32.600 0.039 0.000 1.385 27 M HN -0.026 8.264 8.290 0.000 0.000 0.417 28 V N -0.720 119.234 119.914 0.068 0.000 2.992 28 V HA 0.167 4.286 4.120 -0.002 0.000 0.250 28 V C 1.381 177.530 176.094 0.091 0.000 1.090 28 V CA 1.218 63.581 62.300 0.104 0.000 1.101 28 V CB -0.098 31.837 31.823 0.187 0.000 0.743 28 V HN 0.720 8.910 8.190 0.000 0.000 0.468 29 G N 1.063 109.897 108.800 0.058 0.000 2.164 29 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.212 29 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.212 29 G C -0.078 174.843 174.900 0.035 0.000 1.031 29 G CA 0.257 45.382 45.100 0.042 0.000 0.730 29 G HN 1.117 9.407 8.290 0.000 0.000 0.501 30 V N -3.028 116.889 119.914 0.004 0.000 3.167 30 V HA 0.976 5.095 4.120 -0.002 0.000 0.310 30 V C 0.659 176.693 176.094 -0.100 0.000 1.207 30 V CA -0.117 62.151 62.300 -0.053 0.000 1.059 30 V CB 1.405 33.156 31.823 -0.120 0.000 1.079 30 V HN 1.488 9.678 8.190 0.000 0.000 0.446 31 S N 1.205 116.824 115.700 -0.135 0.000 2.624 31 S HA 0.176 4.645 4.470 -0.002 0.000 0.263 31 S C 1.136 175.630 174.600 -0.175 0.000 1.287 31 S CA 0.104 58.228 58.200 -0.126 0.000 0.990 31 S CB 0.515 63.649 63.200 -0.111 0.000 0.950 31 S HN 1.194 9.504 8.310 0.000 0.000 0.561 32 N N 0.867 119.490 118.700 -0.129 0.000 2.223 32 N HA -0.144 4.595 4.740 -0.002 0.000 0.185 32 N C 1.450 176.864 175.510 -0.161 0.000 1.016 32 N CA 1.427 54.401 53.050 -0.127 0.000 0.863 32 N CB -1.046 37.394 38.487 -0.079 0.000 0.983 32 N HN 0.428 8.808 8.380 0.000 0.000 0.429 33 V N 1.662 121.483 119.914 -0.155 0.000 2.358 33 V HA -0.134 3.985 4.120 -0.002 0.000 0.246 33 V C 2.961 178.897 176.094 -0.263 0.000 1.047 33 V CA 1.711 63.916 62.300 -0.159 0.000 1.035 33 V CB -1.117 30.636 31.823 -0.116 0.000 0.658 33 V HN 0.504 8.694 8.190 0.000 0.000 0.452 34 A N 0.432 123.028 122.820 -0.373 0.000 1.908 34 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 34 A C 2.146 179.082 177.584 -1.080 0.000 1.181 34 A CA 1.895 53.514 52.037 -0.696 0.000 0.627 34 A CB -0.518 18.044 19.000 -0.730 0.000 0.818 34 A HN 0.399 8.549 8.150 0.000 0.000 0.445 35 I N -0.003 120.103 120.570 -0.773 0.000 2.091 35 I HA -0.238 3.930 4.170 -0.002 0.000 0.239 35 I C 2.786 178.779 176.117 -0.206 0.000 1.061 35 I CA 2.054 63.091 61.300 -0.438 0.000 1.317 35 I CB -1.667 36.215 38.000 -0.197 0.000 1.031 35 I HN 0.440 8.650 8.210 0.000 0.000 0.401 36 S N 0.219 115.816 115.700 -0.173 0.000 2.365 36 S HA -0.281 4.188 4.470 -0.002 0.000 0.225 36 S C 2.012 176.579 174.600 -0.055 0.000 1.039 36 S CA 1.924 60.073 58.200 -0.085 0.000 1.033 36 S CB -0.178 62.974 63.200 -0.080 0.000 0.887 36 S HN 0.532 8.842 8.310 0.000 0.000 0.447 37 Q N -0.709 119.023 119.800 -0.113 0.000 2.084 37 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 37 Q C 2.059 178.130 176.000 0.118 0.000 0.978 37 Q CA 1.743 57.529 55.803 -0.028 0.000 0.844 37 Q CB -0.273 28.428 28.738 -0.062 0.000 0.898 37 Q HN 0.665 8.935 8.270 0.000 0.000 0.426 38 W N 1.323 122.622 121.300 -0.002 0.000 2.358 38 W HA -0.119 4.540 4.660 -0.001 0.000 0.303 38 W C 1.809 178.325 176.519 -0.005 0.000 1.208 38 W CA 0.842 58.184 57.345 -0.004 0.000 1.274 38 W CB -0.765 28.694 29.460 -0.002 0.000 1.138 38 W HN 0.287 8.467 8.180 0.000 0.000 0.515 39 E N -0.248 120.081 120.200 0.214 0.000 2.150 39 E HA -0.149 4.199 4.350 -0.002 0.000 0.193 39 E C 1.930 178.579 176.600 0.081 0.000 0.985 39 E CA 0.945 57.419 56.400 0.124 0.000 0.814 39 E CB -0.247 29.503 29.700 0.084 0.000 0.752 39 E HN 0.259 8.619 8.360 0.000 0.000 0.466 40 R N 0.001 120.544 120.500 0.071 0.000 2.310 40 R HA 0.122 4.461 4.340 -0.002 0.000 0.202 40 R C 0.409 176.741 176.300 0.053 0.000 0.933 40 R CA 0.181 56.310 56.100 0.048 0.000 1.054 40 R CB 0.414 30.732 30.300 0.030 0.000 0.985 40 R HN -0.062 8.208 8.270 0.000 0.000 0.489 41 S N 0.353 116.099 115.700 0.078 0.000 3.476 41 S HA -0.240 4.229 4.470 -0.002 0.000 0.309 41 S C 1.048 175.686 174.600 0.064 0.000 1.222 41 S CA 1.341 59.580 58.200 0.066 0.000 0.922 41 S CB -1.148 62.071 63.200 0.033 0.000 1.023 41 S HN 0.670 8.980 8.310 0.000 0.000 0.591 42 E N 1.396 121.640 120.200 0.074 0.000 2.077 42 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 42 E C 0.976 177.626 176.600 0.083 0.000 0.989 42 E CA 1.530 57.967 56.400 0.063 0.000 0.800 42 E CB 0.220 29.949 29.700 0.048 0.000 0.746 42 E HN 0.824 9.184 8.360 0.000 0.000 0.452 43 T N -2.371 112.270 114.554 0.145 0.000 2.865 43 T HA 0.493 4.842 4.350 -0.002 0.000 0.294 43 T C -0.743 174.078 174.700 0.202 0.000 1.119 43 T CA -1.104 61.100 62.100 0.174 0.000 1.007 43 T CB 1.955 70.964 68.868 0.235 0.000 1.225 43 T HN -0.011 8.229 8.240 0.000 0.000 0.515 44 E N 1.215 121.467 120.200 0.087 0.000 2.227 44 E HA 0.510 4.859 4.350 -0.002 0.000 0.268 44 E C -2.630 173.819 176.600 -0.252 0.000 0.907 44 E CA -2.501 53.833 56.400 -0.110 0.000 0.786 44 E CB 1.685 31.317 29.700 -0.112 0.000 1.191 44 E HN 0.495 8.855 8.360 0.000 0.000 0.411 45 P HA -0.031 4.389 4.420 0.000 0.000 0.269 45 P C -0.725 176.402 177.300 -0.288 0.000 1.209 45 P CA -0.237 62.396 63.100 -0.778 0.000 0.776 45 P CB 0.429 31.254 31.700 -1.459 0.000 0.876 46 N N 0.628 119.270 118.700 -0.098 0.000 2.322 46 N HA 0.073 4.812 4.740 -0.002 0.000 0.270 46 N C 1.577 177.041 175.510 -0.077 0.000 1.286 46 N CA 0.152 53.174 53.050 -0.046 0.000 0.948 46 N CB -0.990 37.511 38.487 0.024 0.000 1.164 46 N HN 0.382 8.762 8.380 0.000 0.000 0.551 47 G N -0.890 107.884 108.800 -0.045 0.000 2.404 47 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.215 47 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.215 47 G C 1.146 176.023 174.900 -0.038 0.000 1.174 47 G CA 0.920 45.992 45.100 -0.047 0.000 0.780 47 G HN 0.833 9.123 8.290 0.000 0.000 0.537 48 E N 0.659 120.851 120.200 -0.012 0.000 2.077 48 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 48 E C 2.209 178.814 176.600 0.008 0.000 0.989 48 E CA 1.289 57.691 56.400 0.003 0.000 0.800 48 E CB -0.111 29.602 29.700 0.021 0.000 0.746 48 E HN 0.302 8.662 8.360 0.000 0.000 0.452 49 N N 0.635 119.343 118.700 0.014 0.000 2.270 49 N HA -0.128 4.611 4.740 -0.002 0.000 0.181 49 N C 1.832 177.279 175.510 -0.105 0.000 1.016 49 N CA 0.662 53.735 53.050 0.038 0.000 0.870 49 N CB -0.378 38.220 38.487 0.184 0.000 0.979 49 N HN 0.203 8.583 8.380 0.000 0.000 0.431 50 L N 1.266 122.374 121.223 -0.193 0.000 2.012 50 L HA -0.069 4.270 4.340 -0.002 0.000 0.210 50 L C 1.917 178.723 176.870 -0.106 0.000 1.073 50 L CA 1.416 56.122 54.840 -0.224 0.000 0.748 50 L CB -0.719 41.220 42.059 -0.199 0.000 0.891 50 L HN 0.082 8.312 8.230 0.000 0.000 0.431 51 L N -0.448 120.739 121.223 -0.061 0.000 2.046 51 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 51 L C 2.695 179.562 176.870 -0.004 0.000 1.077 51 L CA 1.928 56.753 54.840 -0.025 0.000 0.747 51 L CB -1.813 40.237 42.059 -0.015 0.000 0.896 51 L HN 0.453 8.683 8.230 0.000 0.000 0.432 52 A N -0.384 122.443 122.820 0.012 0.000 1.930 52 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 52 A C 2.245 179.861 177.584 0.053 0.000 1.175 52 A CA 1.323 53.384 52.037 0.039 0.000 0.627 52 A CB -0.598 18.440 19.000 0.064 0.000 0.815 52 A HN 0.340 8.490 8.150 0.000 0.000 0.443 53 L N 0.887 122.139 121.223 0.048 0.000 2.017 53 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 53 L C 2.775 179.672 176.870 0.044 0.000 1.073 53 L CA 2.853 57.734 54.840 0.069 0.000 0.745 53 L CB -0.703 41.362 42.059 0.009 0.000 0.894 53 L HN 0.506 8.736 8.230 0.000 0.000 0.432 54 S N -1.194 114.514 115.700 0.014 0.000 2.383 54 S HA -0.208 4.261 4.470 -0.002 0.000 0.227 54 S C 1.986 176.603 174.600 0.030 0.000 1.026 54 S CA 1.106 59.322 58.200 0.027 0.000 0.981 54 S CB -0.562 62.647 63.200 0.015 0.000 0.818 54 S HN 0.536 8.846 8.310 0.000 0.000 0.472 55 K N 1.768 122.183 120.400 0.024 0.000 2.002 55 K HA 0.042 4.361 4.320 -0.002 0.000 0.209 55 K C 2.618 179.236 176.600 0.029 0.000 1.048 55 K CA 1.300 57.601 56.287 0.023 0.000 0.930 55 K CB -0.669 31.843 32.500 0.021 0.000 0.714 55 K HN 0.496 8.746 8.250 0.000 0.000 0.438 56 A N 1.324 124.168 122.820 0.041 0.000 1.978 56 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 56 A C 1.981 179.592 177.584 0.044 0.000 1.170 56 A CA 1.298 53.362 52.037 0.045 0.000 0.636 56 A CB -0.488 18.550 19.000 0.063 0.000 0.810 56 A HN 0.192 8.342 8.150 0.000 0.000 0.448 57 L N -1.753 119.500 121.223 0.050 0.000 2.558 57 L HA 0.037 4.376 4.340 -0.002 0.000 0.225 57 L C 0.344 177.231 176.870 0.027 0.000 1.128 57 L CA 0.222 55.092 54.840 0.050 0.000 0.868 57 L CB -0.251 41.853 42.059 0.075 0.000 1.006 57 L HN 0.486 8.716 8.230 0.000 0.000 0.454 58 Q N -0.203 119.607 119.800 0.018 0.000 2.463 58 Q HA -0.213 4.126 4.340 -0.002 0.000 0.299 58 Q C -0.332 175.656 176.000 -0.020 0.000 1.353 58 Q CA 0.595 56.397 55.803 -0.002 0.000 0.828 58 Q CB -1.941 26.791 28.738 -0.009 0.000 1.157 58 Q HN 0.721 8.991 8.270 0.000 0.000 0.436 59 C N -3.295 116.004 119.300 -0.001 0.000 3.340 59 C HA 0.896 5.355 4.460 -0.002 0.000 0.333 59 C C 0.590 175.600 174.990 0.034 0.000 1.464 59 C CA -0.342 58.666 59.018 -0.015 0.000 1.337 59 C CB 1.667 29.391 27.740 -0.026 0.000 1.740 59 C HN 0.504 8.734 8.230 0.000 0.000 0.450 60 S N 0.218 115.956 115.700 0.062 0.000 2.646 60 S HA 0.654 5.123 4.470 -0.002 0.000 0.276 60 S C -1.904 172.746 174.600 0.083 0.000 1.222 60 S CA -0.708 57.529 58.200 0.061 0.000 1.014 60 S CB 1.100 64.334 63.200 0.056 0.000 0.991 60 S HN 0.694 9.004 8.310 0.000 0.000 0.533 61 P HA -0.073 4.347 4.420 0.000 0.000 0.218 61 P C 0.769 178.070 177.300 0.002 0.000 1.148 61 P CA 1.130 64.232 63.100 0.002 0.000 0.822 61 P CB -0.027 31.660 31.700 -0.020 0.000 0.784 62 D N -1.679 118.736 120.400 0.025 0.000 2.117 62 D HA -0.181 4.458 4.640 -0.002 0.000 0.198 62 D C 1.926 178.239 176.300 0.022 0.000 0.982 62 D CA 1.071 55.080 54.000 0.016 0.000 0.828 62 D CB -0.667 40.149 40.800 0.027 0.000 0.967 62 D HN 0.174 8.544 8.370 0.000 0.000 0.464 63 Y N 2.014 122.299 120.300 -0.024 0.000 2.097 63 Y HA -0.211 4.338 4.550 -0.001 0.000 0.282 63 Y C 2.298 178.183 175.900 -0.025 0.000 1.152 63 Y CA 1.372 59.460 58.100 -0.020 0.000 1.136 63 Y CB -0.588 37.863 38.460 -0.015 0.000 0.975 63 Y HN -0.111 8.169 8.280 0.000 0.000 0.498 64 L N -0.505 120.639 121.223 -0.132 0.000 2.012 64 L HA -0.285 4.054 4.340 -0.002 0.000 0.210 64 L C 2.598 179.325 176.870 -0.237 0.000 1.073 64 L CA 1.634 56.344 54.840 -0.216 0.000 0.748 64 L CB -0.758 41.258 42.059 -0.072 0.000 0.891 64 L HN 0.325 8.555 8.230 0.000 0.000 0.431 65 L N -0.271 120.856 121.223 -0.161 0.000 2.072 65 L HA -0.185 4.154 4.340 -0.002 0.000 0.205 65 L C 2.229 179.018 176.870 -0.136 0.000 1.079 65 L CA 1.604 56.364 54.840 -0.134 0.000 0.752 65 L CB -0.112 41.890 42.059 -0.095 0.000 0.906 65 L HN 0.393 8.623 8.230 0.000 0.000 0.436 66 K N -1.735 118.580 120.400 -0.142 0.000 2.481 66 K HA 0.424 4.743 4.320 -0.002 0.000 0.210 66 K C 0.611 177.128 176.600 -0.138 0.000 1.161 66 K CA 0.304 56.522 56.287 -0.114 0.000 1.023 66 K CB 1.127 33.589 32.500 -0.064 0.000 0.971 66 K HN 0.143 8.393 8.250 0.000 0.000 0.577 67 G N 1.428 110.079 108.800 -0.248 0.000 2.631 67 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.504 67 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.504 67 G C -1.273 173.632 174.900 0.008 0.000 1.306 67 G CA -0.400 44.533 45.100 -0.278 0.000 0.897 67 G HN 0.409 8.699 8.290 0.000 0.000 0.520 68 D N 0.000 120.495 120.400 0.159 0.000 6.856 68 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 68 D CA 0.000 54.136 54.000 0.226 0.000 0.868 68 D CB 0.000 40.860 40.800 0.101 0.000 0.688 68 D HN 0.000 8.370 8.370 0.000 0.000 0.683