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 2kkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNRSISPSAL QDLLRTLKSP SSPQQQQQVL NILKSNPQLM AAFIKQRTAK DATA SEQUENCE YVANQPGMQ 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 P HA 0.000 4.421 4.420 0.002 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 N N 1.237 119.938 118.700 0.002 0.000 2.325 2 N HA -0.061 4.681 4.740 0.003 0.000 0.182 2 N C 0.025 175.536 175.510 0.003 0.000 1.088 2 N CA 0.354 53.406 53.050 0.003 0.000 0.879 2 N CB 0.788 39.277 38.487 0.003 0.000 0.983 2 N HN 0.246 8.628 8.380 0.002 0.000 0.471 3 R N 0.588 121.090 120.500 0.003 0.000 2.644 3 R HA 0.088 4.430 4.340 0.004 0.000 0.271 3 R C -0.751 175.551 176.300 0.003 0.000 1.687 3 R CA -0.135 55.966 56.100 0.003 0.000 1.655 3 R CB 0.172 30.473 30.300 0.003 0.000 1.285 3 R HN -0.339 7.888 8.270 0.002 0.044 0.643 4 S N 2.806 118.508 115.700 0.003 0.000 3.149 4 S HA 0.022 4.493 4.470 0.002 0.000 0.228 4 S C -0.287 174.314 174.600 0.003 0.000 1.393 4 S CA -0.499 57.702 58.200 0.002 0.000 1.224 4 S CB -1.005 62.196 63.200 0.002 0.000 1.112 4 S HN 0.197 8.509 8.310 0.003 0.000 0.502 5 I N -1.650 118.922 120.570 0.003 0.000 2.525 5 I HA 0.347 4.519 4.170 0.003 0.000 0.301 5 I C -0.728 175.390 176.117 0.002 0.000 0.992 5 I CA -0.890 60.411 61.300 0.003 0.000 1.162 5 I CB 1.257 39.259 38.000 0.004 0.000 1.332 5 I HN -0.724 7.399 8.210 0.003 0.089 0.458 6 S N 3.149 118.850 115.700 0.001 0.000 2.448 6 S HA 0.354 4.824 4.470 0.000 0.000 0.279 6 S C -0.241 174.359 174.600 -0.001 0.000 1.195 6 S CA -3.420 54.780 58.200 0.000 0.000 1.051 6 S CB 1.271 64.471 63.200 -0.000 0.000 0.948 6 S HN 0.244 8.555 8.310 0.002 0.000 0.493 7 P HA -0.053 4.366 4.420 -0.003 0.000 0.219 7 P C 1.190 178.488 177.300 -0.004 0.000 1.150 7 P CA 1.813 64.911 63.100 -0.002 0.000 0.814 7 P CB 0.329 32.028 31.700 -0.002 0.000 0.787 8 S N -1.688 114.010 115.700 -0.003 0.000 2.382 8 S HA -0.326 4.141 4.470 -0.005 0.000 0.228 8 S C 1.611 176.207 174.600 -0.005 0.000 1.027 8 S CA 3.287 61.484 58.200 -0.004 0.000 0.991 8 S CB -0.413 62.785 63.200 -0.003 0.000 0.823 8 S HN -0.070 8.219 8.310 -0.003 0.020 0.469 9 A N 1.214 124.031 122.820 -0.005 0.000 1.898 9 A HA -0.190 4.126 4.320 -0.007 0.000 0.216 9 A C 1.933 179.512 177.584 -0.009 0.000 1.181 9 A CA 2.750 54.783 52.037 -0.006 0.000 0.620 9 A CB -0.736 18.262 19.000 -0.003 0.000 0.819 9 A HN -0.650 7.400 8.150 -0.003 0.098 0.442 10 L N -1.528 119.690 121.223 -0.008 0.000 2.017 10 L HA -0.416 3.917 4.340 -0.012 0.000 0.208 10 L C 2.820 179.682 176.870 -0.013 0.000 1.073 10 L CA 2.923 57.757 54.840 -0.010 0.000 0.745 10 L CB -0.393 41.662 42.059 -0.007 0.000 0.894 10 L HN -0.561 7.595 8.230 -0.005 0.070 0.432 11 Q N -1.899 117.894 119.800 -0.011 0.000 2.124 11 Q HA -0.417 3.916 4.340 -0.012 0.000 0.202 11 Q C 2.676 178.667 176.000 -0.014 0.000 0.977 11 Q CA 3.322 59.118 55.803 -0.011 0.000 0.850 11 Q CB -0.294 28.438 28.738 -0.009 0.000 0.901 11 Q HN 0.332 8.597 8.270 -0.008 0.000 0.429 12 D N 0.126 120.518 120.400 -0.013 0.000 2.144 12 D HA -0.208 4.424 4.640 -0.014 0.000 0.200 12 D C 2.304 178.592 176.300 -0.020 0.000 0.978 12 D CA 3.117 57.109 54.000 -0.015 0.000 0.833 12 D CB 0.130 40.923 40.800 -0.012 0.000 0.961 12 D HN -0.567 7.786 8.370 -0.011 0.010 0.470 13 L N 0.579 121.788 121.223 -0.023 0.000 2.046 13 L HA -0.292 4.027 4.340 -0.035 0.000 0.208 13 L C 1.140 177.987 176.870 -0.039 0.000 1.077 13 L CA 3.061 57.881 54.840 -0.033 0.000 0.747 13 L CB -0.235 41.804 42.059 -0.034 0.000 0.896 13 L HN -0.039 8.094 8.230 -0.019 0.086 0.432 14 L N -2.615 118.589 121.223 -0.032 0.000 2.012 14 L HA -0.551 3.767 4.340 -0.038 0.000 0.210 14 L C 2.256 179.108 176.870 -0.030 0.000 1.073 14 L CA 3.304 58.125 54.840 -0.031 0.000 0.748 14 L CB -1.096 40.949 42.059 -0.023 0.000 0.891 14 L HN -0.276 7.858 8.230 -0.026 0.080 0.431 15 R N -1.931 118.554 120.500 -0.025 0.000 2.096 15 R HA -0.400 3.928 4.340 -0.020 0.000 0.240 15 R C 2.659 178.943 176.300 -0.027 0.000 1.139 15 R CA 3.747 59.834 56.100 -0.022 0.000 0.952 15 R CB -0.149 30.140 30.300 -0.018 0.000 0.854 15 R HN -0.627 7.630 8.270 -0.023 0.000 0.436 16 T N 1.549 116.084 114.554 -0.031 0.000 2.857 16 T HA -0.261 4.071 4.350 -0.029 0.000 0.266 16 T C 2.101 176.773 174.700 -0.047 0.000 1.048 16 T CA 3.856 65.935 62.100 -0.036 0.000 1.139 16 T CB 0.037 68.883 68.868 -0.036 0.000 0.874 16 T HN -0.515 7.612 8.240 -0.031 0.094 0.455 17 L N 0.270 121.458 121.223 -0.059 0.000 2.141 17 L HA -0.265 4.020 4.340 -0.092 0.000 0.209 17 L C 1.434 178.269 176.870 -0.058 0.000 1.094 17 L CA 2.854 57.649 54.840 -0.076 0.000 0.763 17 L CB -0.320 41.684 42.059 -0.091 0.000 0.908 17 L HN 0.280 8.478 8.230 -0.055 0.000 0.437 18 K N -2.999 117.375 120.400 -0.043 0.000 2.228 18 K HA -0.054 4.246 4.320 -0.034 0.000 0.202 18 K C 0.707 177.291 176.600 -0.027 0.000 1.051 18 K CA 0.189 56.457 56.287 -0.032 0.000 0.960 18 K CB 0.342 32.827 32.500 -0.025 0.000 0.743 18 K HN -0.417 7.784 8.250 -0.040 0.025 0.458 19 S N -0.547 115.137 115.700 -0.027 0.000 2.466 19 S HA 0.371 4.830 4.470 -0.018 0.000 0.313 19 S C -1.750 172.836 174.600 -0.023 0.000 1.078 19 S CA -2.674 55.514 58.200 -0.021 0.000 1.115 19 S CB 0.276 63.465 63.200 -0.018 0.000 1.006 19 S HN -0.712 7.580 8.310 -0.030 0.000 0.487 20 P HA 0.132 4.538 4.420 -0.024 0.000 0.275 20 P C 0.057 177.349 177.300 -0.013 0.000 1.310 20 P CA -0.194 62.894 63.100 -0.020 0.000 0.904 20 P CB 0.845 32.532 31.700 -0.021 0.000 1.381 21 S N 0.716 116.409 115.700 -0.011 0.000 3.811 21 S HA 0.008 4.474 4.470 -0.006 0.000 0.205 21 S C -0.920 173.676 174.600 -0.007 0.000 1.445 21 S CA -0.223 57.973 58.200 -0.008 0.000 1.097 21 S CB -1.447 61.749 63.200 -0.007 0.000 1.350 21 S HN -0.053 8.197 8.310 -0.012 0.052 0.471 22 S N 1.325 117.020 115.700 -0.008 0.000 2.580 22 S HA 0.297 4.764 4.470 -0.005 0.000 0.281 22 S C -2.006 172.590 174.600 -0.006 0.000 1.129 22 S CA -1.203 56.993 58.200 -0.007 0.000 0.862 22 S CB -0.073 63.122 63.200 -0.008 0.000 1.090 22 S HN -0.243 7.974 8.310 -0.009 0.088 0.451 23 P HA -0.102 4.317 4.420 -0.002 0.000 0.222 23 P C 0.830 178.128 177.300 -0.004 0.000 1.147 23 P CA 1.856 64.954 63.100 -0.003 0.000 0.790 23 P CB 0.215 31.914 31.700 -0.002 0.000 0.780 24 Q N -4.050 115.747 119.800 -0.006 0.000 2.224 24 Q HA -0.253 4.084 4.340 -0.006 0.000 0.203 24 Q C 1.784 177.776 176.000 -0.012 0.000 0.970 24 Q CA 2.771 58.569 55.803 -0.008 0.000 0.865 24 Q CB -1.275 27.458 28.738 -0.009 0.000 0.922 24 Q HN 0.340 8.545 8.270 -0.007 0.061 0.445 25 Q N -0.003 119.788 119.800 -0.015 0.000 2.002 25 Q HA -0.421 3.901 4.340 -0.029 0.000 0.204 25 Q C 2.101 178.086 176.000 -0.024 0.000 0.988 25 Q CA 4.087 59.876 55.803 -0.024 0.000 0.843 25 Q CB -0.396 28.327 28.738 -0.025 0.000 0.908 25 Q HN -0.557 7.663 8.270 -0.013 0.042 0.420 26 Q N -2.269 117.524 119.800 -0.012 0.000 2.050 26 Q HA -0.310 4.027 4.340 -0.005 0.000 0.202 26 Q C 2.703 178.705 176.000 0.003 0.000 0.980 26 Q CA 3.075 58.877 55.803 -0.001 0.000 0.840 26 Q CB -0.878 27.867 28.738 0.011 0.000 0.898 26 Q HN 0.069 8.334 8.270 -0.009 0.000 0.424 27 Q N -0.345 119.456 119.800 0.002 0.000 2.016 27 Q HA -0.276 4.069 4.340 0.010 0.000 0.200 27 Q C 2.546 178.546 176.000 -0.000 0.000 0.978 27 Q CA 2.712 58.517 55.803 0.004 0.000 0.833 27 Q CB -0.448 28.291 28.738 0.002 0.000 0.895 27 Q HN -0.559 7.710 8.270 -0.001 0.000 0.427 28 Q N -1.079 118.717 119.800 -0.007 0.000 2.046 28 Q HA -0.229 4.108 4.340 -0.006 0.000 0.200 28 Q C 2.685 178.676 176.000 -0.016 0.000 0.975 28 Q CA 2.759 58.556 55.803 -0.011 0.000 0.836 28 Q CB -0.075 28.655 28.738 -0.014 0.000 0.896 28 Q HN 0.373 8.526 8.270 -0.009 0.112 0.428 29 V N 0.407 120.304 119.914 -0.028 0.000 2.332 29 V HA -0.445 3.646 4.120 -0.048 0.000 0.248 29 V C 1.947 178.023 176.094 -0.030 0.000 1.055 29 V CA 4.083 66.355 62.300 -0.048 0.000 1.038 29 V CB -0.914 30.855 31.823 -0.089 0.000 0.651 29 V HN -0.306 7.867 8.190 -0.029 0.000 0.450 30 L N -0.306 120.915 121.223 -0.004 0.000 2.046 30 L HA -0.459 3.912 4.340 0.052 0.000 0.208 30 L C 1.771 178.656 176.870 0.026 0.000 1.077 30 L CA 3.410 58.270 54.840 0.033 0.000 0.747 30 L CB -0.357 41.734 42.059 0.053 0.000 0.896 30 L HN -0.557 7.670 8.230 -0.005 0.000 0.432 31 N N -1.491 117.217 118.700 0.013 0.000 2.188 31 N HA -0.281 4.467 4.740 0.015 0.000 0.184 31 N C 2.375 177.889 175.510 0.006 0.000 1.018 31 N CA 2.912 55.968 53.050 0.010 0.000 0.858 31 N CB 0.026 38.516 38.487 0.005 0.000 0.989 31 N HN -0.678 7.707 8.380 0.008 0.000 0.426 32 I N 0.296 120.865 120.570 -0.001 0.000 2.252 32 I HA -0.520 3.648 4.170 -0.003 0.000 0.245 32 I C 1.598 177.715 176.117 0.000 0.000 1.102 32 I CA 3.876 65.174 61.300 -0.005 0.000 1.385 32 I CB -0.133 37.858 38.000 -0.015 0.000 1.064 32 I HN 0.197 8.404 8.210 -0.005 0.000 0.414 33 L N -1.212 120.014 121.223 0.004 0.000 2.127 33 L HA -0.401 3.946 4.340 0.012 0.000 0.211 33 L C 2.067 178.954 176.870 0.029 0.000 1.089 33 L CA 2.943 57.795 54.840 0.020 0.000 0.757 33 L CB -0.644 41.442 42.059 0.045 0.000 0.899 33 L HN 0.436 8.555 8.230 -0.001 0.110 0.434 34 K N -1.926 118.489 120.400 0.025 0.000 2.217 34 K HA -0.220 4.116 4.320 0.026 0.000 0.202 34 K C 1.713 178.322 176.600 0.015 0.000 1.051 34 K CA 1.838 58.138 56.287 0.022 0.000 0.952 34 K CB -0.590 31.922 32.500 0.019 0.000 0.736 34 K HN -0.448 7.694 8.250 0.023 0.122 0.453 35 S N -2.327 113.379 115.700 0.011 0.000 2.436 35 S HA -0.095 4.379 4.470 0.007 0.000 0.228 35 S C -0.140 174.465 174.600 0.007 0.000 1.014 35 S CA 1.500 59.704 58.200 0.007 0.000 0.950 35 S CB 0.794 63.996 63.200 0.003 0.000 0.784 35 S HN -0.402 7.751 8.310 0.010 0.163 0.504 36 N N -1.324 117.382 118.700 0.009 0.000 2.918 36 N HA 0.521 5.266 4.740 0.009 0.000 0.270 36 N C -1.639 173.882 175.510 0.017 0.000 1.536 36 N CA -2.493 50.563 53.050 0.010 0.000 0.877 36 N CB 0.274 38.764 38.487 0.006 0.000 1.190 36 N HN -0.504 7.788 8.380 0.010 0.093 0.492 37 P HA -0.124 4.438 4.420 0.029 -0.125 0.219 37 P C 1.339 178.655 177.300 0.027 0.000 1.146 37 P CA 2.139 65.253 63.100 0.024 0.000 0.808 37 P CB 0.433 32.143 31.700 0.017 0.000 0.779 38 Q N -1.633 118.180 119.800 0.022 0.000 2.124 38 Q HA -0.177 4.176 4.340 0.022 0.000 0.202 38 Q C 2.367 178.386 176.000 0.033 0.000 0.977 38 Q CA 2.909 58.726 55.803 0.023 0.000 0.850 38 Q CB -0.862 27.886 28.738 0.017 0.000 0.901 38 Q HN 0.365 8.607 8.270 0.018 0.038 0.429 39 L N -1.133 120.111 121.223 0.035 0.000 2.131 39 L HA -0.148 4.220 4.340 0.047 0.000 0.206 39 L C 1.881 178.802 176.870 0.086 0.000 1.087 39 L CA 2.296 57.164 54.840 0.047 0.000 0.767 39 L CB -0.686 41.388 42.059 0.025 0.000 0.917 39 L HN -0.219 8.016 8.230 0.028 0.011 0.441 40 M N 0.439 120.089 119.600 0.083 0.000 2.117 40 M HA -0.483 4.118 4.480 0.202 0.000 0.262 40 M C 1.569 177.937 176.300 0.114 0.000 1.065 40 M CA 4.044 59.422 55.300 0.129 0.000 1.114 40 M CB -0.153 32.502 32.600 0.090 0.000 1.361 40 M HN -0.678 7.564 8.290 0.057 0.082 0.408 41 A N -1.957 120.901 122.820 0.064 0.000 1.908 41 A HA -0.376 3.955 4.320 0.018 0.000 0.218 41 A C 1.626 179.233 177.584 0.038 0.000 1.181 41 A CA 3.220 55.278 52.037 0.035 0.000 0.627 41 A CB -1.141 17.872 19.000 0.023 0.000 0.818 41 A HN 0.599 8.674 8.150 0.054 0.108 0.445 42 A N -1.135 121.725 122.820 0.066 0.000 1.873 42 A HA -0.227 4.119 4.320 0.043 0.000 0.215 42 A C 1.800 179.452 177.584 0.112 0.000 1.186 42 A CA 2.729 54.809 52.037 0.072 0.000 0.616 42 A CB -0.682 18.362 19.000 0.073 0.000 0.823 42 A HN -0.592 7.503 8.150 0.070 0.097 0.442 43 F N -0.305 119.640 119.950 -0.010 0.000 2.134 43 F HA -0.330 4.188 4.527 -0.015 0.000 0.299 43 F C 1.333 177.122 175.800 -0.018 0.000 1.097 43 F CA 1.931 59.923 58.000 -0.014 0.000 1.264 43 F CB 0.180 39.172 39.000 -0.013 0.000 1.001 43 F HN -0.428 8.027 8.300 0.257 0.000 0.479 44 I N -2.113 118.320 120.570 -0.229 0.000 2.315 44 I HA -0.573 3.253 4.170 -0.573 0.000 0.248 44 I C 2.469 178.454 176.117 -0.220 0.000 1.117 44 I CA 3.500 64.605 61.300 -0.325 0.000 1.404 44 I CB -0.289 37.621 38.000 -0.151 0.000 1.071 44 I HN 0.347 8.553 8.210 -0.006 0.000 0.419 45 K N -0.155 120.176 120.400 -0.114 0.000 2.209 45 K HA -0.314 3.963 4.320 -0.072 0.000 0.204 45 K C 0.854 177.404 176.600 -0.083 0.000 1.048 45 K CA 2.667 58.910 56.287 -0.073 0.000 0.940 45 K CB -0.257 32.227 32.500 -0.027 0.000 0.729 45 K HN -0.223 7.972 8.250 -0.071 0.013 0.451 46 Q N -4.366 115.373 119.800 -0.100 0.000 2.389 46 Q HA -0.069 4.241 4.340 -0.049 0.000 0.204 46 Q C -0.121 175.781 176.000 -0.163 0.000 0.944 46 Q CA 0.484 56.237 55.803 -0.084 0.000 0.908 46 Q CB 0.631 29.365 28.738 -0.007 0.000 1.002 46 Q HN -0.793 7.277 8.270 -0.108 0.135 0.493 47 R N -6.207 114.134 120.500 -0.266 0.000 3.770 47 R HA -0.345 3.839 4.340 -0.344 -0.051 0.305 47 R C -0.024 176.099 176.300 -0.295 0.000 1.184 47 R CA 0.902 56.829 56.100 -0.288 0.000 0.823 47 R CB -3.005 27.183 30.300 -0.186 0.000 1.285 47 R HN -0.329 7.576 8.270 -0.301 0.184 0.499 48 T N -1.021 113.332 114.554 -0.335 0.000 13.579 48 T HA -0.506 3.960 4.350 0.195 0.000 0.419 48 T C -0.369 174.285 174.700 -0.077 0.000 1.441 48 T CA 3.318 65.369 62.100 -0.081 0.000 2.351 48 T CB -1.181 67.659 68.868 -0.047 0.000 2.790 48 T HN 0.022 7.957 8.240 -0.451 0.034 0.520 49 A N 0.875 123.595 122.820 -0.166 0.000 2.635 49 A HA 0.167 4.307 4.320 -0.299 0.000 0.279 49 A C -1.076 176.198 177.584 -0.517 0.000 1.122 49 A CA -0.269 51.600 52.037 -0.281 0.000 0.965 49 A CB 1.467 20.377 19.000 -0.149 0.000 1.221 49 A HN -0.146 7.882 8.150 -0.162 0.025 0.566 50 K N 0.275 120.431 120.400 -0.405 0.000 2.172 50 K HA 0.183 4.272 4.320 -0.384 0.000 0.276 50 K C -0.750 175.601 176.600 -0.415 0.000 1.013 50 K CA -1.456 54.609 56.287 -0.371 0.000 0.913 50 K CB 0.707 33.101 32.500 -0.176 0.000 1.055 50 K HN -0.633 7.331 8.250 -0.294 0.109 0.461 51 Y N 2.435 122.728 120.300 -0.012 0.000 2.751 51 Y HA 0.015 4.560 4.550 -0.007 0.000 0.333 51 Y C 0.433 176.326 175.900 -0.012 0.000 1.122 51 Y CA -0.324 57.771 58.100 -0.009 0.000 1.367 51 Y CB -1.200 37.258 38.460 -0.004 0.000 1.242 51 Y HN 0.272 8.518 8.280 -0.056 0.000 0.505 52 V N -0.206 119.749 119.914 0.070 0.000 3.542 52 V HA 0.091 4.238 4.120 0.045 0.000 0.296 52 V C -0.180 175.940 176.094 0.043 0.000 1.364 52 V CA -0.829 61.494 62.300 0.038 0.000 1.118 52 V CB -0.240 31.580 31.823 -0.006 0.000 0.972 52 V HN -0.225 7.981 8.190 0.028 0.000 0.430 53 A N 3.283 126.146 122.820 0.072 0.000 3.074 53 A HA -0.009 4.334 4.320 0.037 0.000 0.251 53 A C -0.911 176.700 177.584 0.044 0.000 1.695 53 A CA -0.302 51.769 52.037 0.056 0.000 1.343 53 A CB -1.689 17.354 19.000 0.071 0.000 1.078 53 A HN -0.066 8.073 8.150 0.114 0.080 0.644 54 N N 0.933 119.653 118.700 0.034 0.000 2.569 54 N HA 0.113 4.866 4.740 0.021 0.000 0.254 54 N C -1.601 173.918 175.510 0.015 0.000 1.004 54 N CA 0.070 53.134 53.050 0.024 0.000 0.904 54 N CB 0.620 39.122 38.487 0.025 0.000 1.165 54 N HN -0.260 8.053 8.380 0.032 0.086 0.513 55 Q N 5.478 125.285 119.800 0.012 0.000 2.312 55 Q HA 0.487 4.832 4.340 0.008 0.000 0.263 55 Q C -1.523 174.481 176.000 0.006 0.000 0.995 55 Q CA -3.310 52.498 55.803 0.008 0.000 0.853 55 Q CB 1.716 30.458 28.738 0.008 0.000 1.300 55 Q HN 0.239 8.516 8.270 0.012 0.000 0.448 56 P HA 0.133 4.554 4.420 0.002 0.000 0.249 56 P C -1.378 175.923 177.300 0.002 0.000 1.686 56 P CA 0.315 63.416 63.100 0.003 0.000 0.873 56 P CB -1.206 30.495 31.700 0.002 0.000 1.828 57 G N -0.436 108.366 108.800 0.002 0.000 3.443 57 G HA2 0.110 4.071 3.960 0.001 0.000 0.252 57 G HA3 0.110 4.072 3.960 0.002 0.000 0.252 57 G C -0.585 174.316 174.900 0.001 0.000 1.015 57 G CA -0.070 45.031 45.100 0.002 0.000 0.891 57 G HN 0.227 8.389 8.290 0.003 0.129 0.510 58 M N 1.140 120.741 119.600 0.001 0.000 2.216 58 M HA 0.174 4.654 4.480 -0.000 0.000 0.356 58 M C -0.186 176.113 176.300 -0.002 0.000 1.205 58 M CA -0.476 54.824 55.300 -0.001 0.000 1.122 58 M CB 0.077 32.676 32.600 -0.001 0.000 1.571 58 M HN -0.740 7.551 8.290 0.001 0.000 0.464 59 Q N 0.000 119.798 119.800 -0.003 0.000 0.000 59 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 59 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 59 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 59 Q HN 0.000 8.268 8.270 -0.003 0.000 0.000