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 2c52_20_A DATA FIRST_RESID 2 DATA SEQUENCE PNRSISPSAL QDLLRTLKSP SSPQQQQQVL NILKSNPQLM AAFIKQRTAK DATA SEQUENCE YVANQPGM 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 P HA 0.000 4.421 4.420 0.002 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 N N 1.218 119.920 118.700 0.003 0.000 2.394 3 N HA -0.205 4.537 4.740 0.004 0.000 0.288 3 N C -1.222 174.290 175.510 0.003 0.000 1.501 3 N CA 0.616 53.668 53.050 0.003 0.000 0.707 3 N CB 0.168 38.657 38.487 0.003 0.000 0.936 3 N HN 0.053 8.435 8.380 0.003 0.000 0.475 4 R N 1.353 121.856 120.500 0.004 0.000 2.929 4 R HA 0.156 4.498 4.340 0.003 0.000 0.259 4 R C -0.124 176.179 176.300 0.005 0.000 1.141 4 R CA -0.741 55.362 56.100 0.004 0.000 0.991 4 R CB 1.267 31.569 30.300 0.003 0.000 1.287 4 R HN -0.066 8.207 8.270 0.004 0.000 0.450 5 S N 0.877 116.579 115.700 0.005 0.000 2.463 5 S HA 0.021 4.495 4.470 0.006 0.000 0.241 5 S C -0.984 173.620 174.600 0.007 0.000 1.299 5 S CA 0.844 59.047 58.200 0.006 0.000 0.979 5 S CB 0.820 64.023 63.200 0.005 0.000 0.950 5 S HN 0.205 8.517 8.310 0.004 0.000 0.516 6 I N -0.484 120.091 120.570 0.008 0.000 2.908 6 I HA 0.185 4.360 4.170 0.008 0.000 0.300 6 I C -0.943 175.180 176.117 0.009 0.000 1.385 6 I CA -0.949 60.357 61.300 0.009 0.000 1.004 6 I CB 3.501 41.509 38.000 0.013 0.000 1.309 6 I HN -0.137 8.078 8.210 0.007 0.000 0.449 7 S N 6.747 122.453 115.700 0.009 0.000 2.573 7 S HA 0.108 4.582 4.470 0.007 0.000 0.277 7 S C -0.963 173.643 174.600 0.011 0.000 1.346 7 S CA -0.193 58.012 58.200 0.009 0.000 1.034 7 S CB 0.347 63.552 63.200 0.008 0.000 0.879 7 S HN 0.270 8.586 8.310 0.009 0.000 0.528 8 P HA 0.061 4.487 4.420 0.010 0.000 0.203 8 P C 1.063 178.371 177.300 0.012 0.000 1.211 8 P CA 1.356 64.461 63.100 0.010 0.000 0.913 8 P CB 0.105 31.810 31.700 0.007 0.000 0.745 9 S N -0.537 115.169 115.700 0.011 0.000 2.422 9 S HA -0.485 3.992 4.470 0.012 0.000 0.241 9 S C 1.846 176.456 174.600 0.017 0.000 1.076 9 S CA 3.536 61.743 58.200 0.012 0.000 1.066 9 S CB -0.565 62.641 63.200 0.010 0.000 0.890 9 S HN 0.090 8.405 8.310 0.009 0.000 0.465 10 A N 0.060 122.890 122.820 0.017 0.000 2.009 10 A HA -0.246 4.087 4.320 0.021 0.000 0.222 10 A C 2.039 179.643 177.584 0.033 0.000 1.175 10 A CA 2.685 54.735 52.037 0.022 0.000 0.651 10 A CB -0.891 18.120 19.000 0.019 0.000 0.815 10 A HN 0.188 8.334 8.150 0.014 0.013 0.459 11 L N -4.381 116.859 121.223 0.028 0.000 2.056 11 L HA -0.299 4.067 4.340 0.043 0.000 0.207 11 L C 1.905 178.794 176.870 0.032 0.000 1.078 11 L CA 3.600 58.459 54.840 0.032 0.000 0.749 11 L CB -0.607 41.465 42.059 0.021 0.000 0.901 11 L HN 0.998 9.078 8.230 0.022 0.164 0.433 12 Q N -0.867 118.947 119.800 0.024 0.000 2.230 12 Q HA -0.270 4.082 4.340 0.020 0.000 0.202 12 Q C 2.760 178.778 176.000 0.029 0.000 0.963 12 Q CA 3.181 58.997 55.803 0.022 0.000 0.866 12 Q CB -0.429 28.318 28.738 0.015 0.000 0.931 12 Q HN 0.217 8.394 8.270 0.020 0.105 0.452 13 D N 1.023 121.442 120.400 0.032 0.000 2.123 13 D HA -0.197 4.461 4.640 0.030 0.000 0.200 13 D C 2.251 178.586 176.300 0.058 0.000 0.976 13 D CA 3.202 57.224 54.000 0.036 0.000 0.831 13 D CB -0.263 40.553 40.800 0.028 0.000 0.974 13 D HN 0.365 8.529 8.370 0.030 0.224 0.469 14 L N 0.328 121.597 121.223 0.076 0.000 1.973 14 L HA -0.337 4.094 4.340 0.150 0.000 0.208 14 L C 1.080 178.031 176.870 0.134 0.000 1.073 14 L CA 3.093 58.017 54.840 0.140 0.000 0.746 14 L CB 0.113 42.277 42.059 0.175 0.000 0.891 14 L HN -0.087 8.081 8.230 0.065 0.101 0.433 15 L N -3.176 118.092 121.223 0.075 0.000 2.129 15 L HA -0.367 3.978 4.340 0.010 0.000 0.212 15 L C 2.180 179.072 176.870 0.037 0.000 1.087 15 L CA 3.194 58.053 54.840 0.032 0.000 0.757 15 L CB -0.743 41.321 42.059 0.009 0.000 0.896 15 L HN -0.198 8.070 8.230 0.062 0.000 0.434 16 R N -2.320 118.207 120.500 0.045 0.000 2.119 16 R HA -0.208 4.149 4.340 0.027 0.000 0.222 16 R C 2.593 178.924 176.300 0.052 0.000 1.088 16 R CA 2.829 58.952 56.100 0.038 0.000 0.984 16 R CB -0.323 29.995 30.300 0.031 0.000 0.884 16 R HN -0.227 7.869 8.270 0.048 0.203 0.447 17 T N 3.955 118.556 114.554 0.079 0.000 2.759 17 T HA -0.273 4.336 4.350 0.066 -0.220 0.269 17 T C 2.068 176.834 174.700 0.109 0.000 1.042 17 T CA 4.305 66.462 62.100 0.095 0.000 1.140 17 T CB -0.566 68.377 68.868 0.125 0.000 0.864 17 T HN 0.151 8.222 8.240 0.089 0.223 0.455 18 L N -1.449 119.846 121.223 0.120 0.000 2.191 18 L HA -0.213 4.205 4.340 0.130 0.000 0.212 18 L C 0.959 177.859 176.870 0.050 0.000 1.103 18 L CA 2.254 57.147 54.840 0.088 0.000 0.769 18 L CB -1.664 40.407 42.059 0.020 0.000 0.908 18 L HN -0.409 7.890 8.230 0.120 0.003 0.438 19 K N -3.944 116.479 120.400 0.039 0.000 2.160 19 K HA -0.260 4.071 4.320 0.018 0.000 0.206 19 K C 0.892 177.509 176.600 0.028 0.000 1.047 19 K CA 1.125 57.427 56.287 0.026 0.000 0.930 19 K CB -0.491 32.021 32.500 0.022 0.000 0.720 19 K HN -0.320 7.805 8.250 0.043 0.150 0.450 20 S N 0.665 116.388 115.700 0.038 0.000 2.731 20 S HA -0.065 4.421 4.470 0.027 0.000 0.249 20 S C -0.453 174.166 174.600 0.033 0.000 1.390 20 S CA 0.509 58.729 58.200 0.034 0.000 0.964 20 S CB -0.305 62.918 63.200 0.039 0.000 0.965 20 S HN -0.594 7.615 8.310 0.047 0.129 0.579 21 P HA 0.121 4.556 4.420 0.024 0.000 0.219 21 P C -1.330 175.990 177.300 0.034 0.000 1.154 21 P CA 0.753 63.868 63.100 0.027 0.000 0.826 21 P CB 0.325 32.037 31.700 0.021 0.000 0.795 22 S N -3.066 112.659 115.700 0.042 0.000 3.898 22 S HA -0.218 4.387 4.470 0.067 -0.094 0.688 22 S C -1.081 173.545 174.600 0.043 0.000 0.563 22 S CA 1.208 59.440 58.200 0.055 0.000 1.414 22 S CB -2.025 61.212 63.200 0.063 0.000 0.798 22 S HN -0.232 8.102 8.310 0.040 0.000 0.944 23 S N 2.442 118.163 115.700 0.035 0.000 7.065 23 S HA -0.001 4.485 4.470 0.027 0.000 0.056 23 S C -1.865 172.746 174.600 0.017 0.000 1.410 23 S CA 0.266 58.481 58.200 0.025 0.000 1.148 23 S CB -0.289 62.924 63.200 0.021 0.000 1.338 23 S HN 0.039 8.370 8.310 0.035 0.000 0.534 24 P HA 0.093 4.517 4.420 0.007 0.000 0.196 24 P C 1.099 178.404 177.300 0.008 0.000 1.065 24 P CA 0.584 63.690 63.100 0.010 0.000 0.803 24 P CB -0.162 31.544 31.700 0.010 0.000 0.673 25 Q N -2.278 117.528 119.800 0.010 0.000 2.030 25 Q HA -0.335 4.007 4.340 0.003 0.000 0.204 25 Q C 2.282 178.288 176.000 0.009 0.000 0.986 25 Q CA 3.733 59.540 55.803 0.008 0.000 0.843 25 Q CB -0.454 28.290 28.738 0.010 0.000 0.904 25 Q HN 0.198 8.475 8.270 0.012 0.000 0.420 26 Q N -1.287 118.525 119.800 0.020 0.000 2.066 26 Q HA -0.499 3.864 4.340 0.037 0.000 0.216 26 Q C 1.865 177.869 176.000 0.007 0.000 1.035 26 Q CA 4.087 59.908 55.803 0.031 0.000 0.897 26 Q CB -0.666 28.105 28.738 0.054 0.000 1.010 26 Q HN 0.255 8.540 8.270 0.024 0.000 0.416 27 Q N -2.405 117.398 119.800 0.004 0.000 2.118 27 Q HA -0.412 3.915 4.340 -0.022 0.000 0.211 27 Q C 2.405 178.384 176.000 -0.035 0.000 0.998 27 Q CA 3.152 58.945 55.803 -0.016 0.000 0.872 27 Q CB -1.193 27.541 28.738 -0.007 0.000 0.925 27 Q HN 0.205 8.483 8.270 0.014 0.000 0.414 28 Q N -1.011 118.776 119.800 -0.023 0.000 2.230 28 Q HA -0.242 4.078 4.340 -0.033 0.000 0.202 28 Q C 2.891 178.871 176.000 -0.033 0.000 0.963 28 Q CA 2.722 58.509 55.803 -0.027 0.000 0.866 28 Q CB -0.158 28.571 28.738 -0.015 0.000 0.931 28 Q HN 0.253 8.434 8.270 -0.012 0.082 0.452 29 Q N 0.052 119.836 119.800 -0.026 0.000 2.016 29 Q HA -0.323 4.007 4.340 -0.017 0.000 0.200 29 Q C 2.233 178.195 176.000 -0.063 0.000 0.978 29 Q CA 3.614 59.403 55.803 -0.023 0.000 0.833 29 Q CB 0.185 28.928 28.738 0.008 0.000 0.895 29 Q HN 0.327 8.319 8.270 -0.016 0.269 0.427 30 V N -0.139 119.705 119.914 -0.115 0.000 2.255 30 V HA -0.395 3.536 4.120 -0.314 0.000 0.247 30 V C 1.691 177.639 176.094 -0.242 0.000 1.051 30 V CA 3.700 65.823 62.300 -0.293 0.000 1.018 30 V CB -0.795 30.742 31.823 -0.478 0.000 0.641 30 V HN 0.624 8.651 8.190 -0.084 0.112 0.445 31 L N -1.652 119.474 121.223 -0.163 0.000 2.131 31 L HA -0.302 3.957 4.340 -0.134 0.000 0.210 31 L C 2.590 179.410 176.870 -0.083 0.000 1.092 31 L CA 2.335 57.105 54.840 -0.115 0.000 0.759 31 L CB -2.208 39.804 42.059 -0.078 0.000 0.903 31 L HN -0.127 8.022 8.230 -0.134 0.000 0.435 32 N N -0.534 118.125 118.700 -0.069 0.000 2.013 32 N HA -0.335 4.383 4.740 -0.037 0.000 0.195 32 N C 2.316 177.800 175.510 -0.044 0.000 1.051 32 N CA 3.244 56.268 53.050 -0.044 0.000 0.851 32 N CB 0.142 38.611 38.487 -0.030 0.000 1.044 32 N HN -0.248 7.869 8.380 -0.071 0.220 0.422 33 I N -1.481 119.060 120.570 -0.049 0.000 2.113 33 I HA -0.350 3.872 4.170 -0.019 -0.063 0.238 33 I C 2.206 178.294 176.117 -0.048 0.000 1.070 33 I CA 3.543 64.822 61.300 -0.035 0.000 1.332 33 I CB -0.692 37.298 38.000 -0.016 0.000 1.044 33 I HN 0.136 8.313 8.210 -0.056 0.000 0.402 34 L N -1.507 119.660 121.223 -0.093 0.000 2.211 34 L HA -0.345 4.147 4.340 -0.069 -0.193 0.216 34 L C 2.483 179.319 176.870 -0.057 0.000 1.092 34 L CA 2.899 57.682 54.840 -0.095 0.000 0.767 34 L CB -1.752 40.204 42.059 -0.171 0.000 0.894 34 L HN 0.395 8.447 8.230 -0.140 0.094 0.437 35 K N -2.421 117.948 120.400 -0.052 0.000 2.007 35 K HA -0.196 4.104 4.320 -0.033 0.000 0.206 35 K C 1.661 178.247 176.600 -0.023 0.000 1.047 35 K CA 2.527 58.793 56.287 -0.035 0.000 0.937 35 K CB 0.133 32.613 32.500 -0.033 0.000 0.718 35 K HN -0.361 7.621 8.250 -0.060 0.232 0.438 36 S N -2.557 113.131 115.700 -0.020 0.000 2.614 36 S HA 0.085 4.549 4.470 -0.010 0.000 0.230 36 S C -1.306 173.290 174.600 -0.007 0.000 0.952 36 S CA 1.073 59.266 58.200 -0.011 0.000 0.949 36 S CB 0.234 63.428 63.200 -0.009 0.000 0.786 36 S HN -0.394 7.840 8.310 -0.024 0.061 0.478 37 N N -0.926 117.769 118.700 -0.010 0.000 2.701 37 N HA 0.393 5.135 4.740 0.003 0.000 0.258 37 N C -2.273 173.237 175.510 -0.001 0.000 1.262 37 N CA -1.646 51.403 53.050 -0.001 0.000 0.780 37 N CB 2.044 40.535 38.487 0.006 0.000 1.380 37 N HN -0.211 8.022 8.380 -0.018 0.137 0.548 38 P HA -0.010 4.410 4.420 -0.001 0.000 0.213 38 P C 1.165 178.474 177.300 0.014 0.000 1.169 38 P CA 2.161 65.263 63.100 0.004 0.000 0.885 38 P CB 0.766 32.467 31.700 0.003 0.000 0.779 39 Q N -1.549 118.261 119.800 0.016 0.000 2.112 39 Q HA -0.327 4.024 4.340 0.019 0.000 0.206 39 Q C 2.378 178.399 176.000 0.035 0.000 0.987 39 Q CA 2.986 58.801 55.803 0.021 0.000 0.858 39 Q CB -1.282 27.467 28.738 0.017 0.000 0.905 39 Q HN 0.509 8.786 8.270 0.012 0.000 0.420 40 L N -2.172 119.075 121.223 0.041 0.000 1.976 40 L HA -0.323 4.061 4.340 0.073 0.000 0.209 40 L C 2.135 179.068 176.870 0.105 0.000 1.071 40 L CA 2.857 57.741 54.840 0.072 0.000 0.746 40 L CB -0.405 41.696 42.059 0.070 0.000 0.890 40 L HN -0.514 7.735 8.230 0.031 -0.000 0.432 41 M N -0.347 119.289 119.600 0.060 0.000 2.106 41 M HA -0.573 3.934 4.480 0.045 0.000 0.259 41 M C 1.808 178.158 176.300 0.083 0.000 1.068 41 M CA 3.582 58.909 55.300 0.045 0.000 1.100 41 M CB -0.131 32.459 32.600 -0.016 0.000 1.351 41 M HN -0.280 8.028 8.290 0.029 0.000 0.404 42 A N -2.308 120.545 122.820 0.056 0.000 1.892 42 A HA -0.377 3.968 4.320 0.041 0.000 0.218 42 A C 1.660 179.281 177.584 0.062 0.000 1.188 42 A CA 3.339 55.405 52.037 0.048 0.000 0.631 42 A CB -1.339 17.679 19.000 0.030 0.000 0.822 42 A HN 0.599 8.696 8.150 0.042 0.078 0.447 43 A N -0.525 122.339 122.820 0.073 0.000 1.841 43 A HA -0.264 4.074 4.320 0.028 0.000 0.214 43 A C 1.789 179.428 177.584 0.092 0.000 1.195 43 A CA 2.682 54.754 52.037 0.058 0.000 0.611 43 A CB -0.581 18.444 19.000 0.043 0.000 0.835 43 A HN -0.487 7.621 8.150 0.074 0.086 0.443 44 F N 0.400 120.340 119.950 -0.017 0.000 2.046 44 F HA -0.374 4.141 4.527 -0.021 0.000 0.297 44 F C 1.675 177.460 175.800 -0.024 0.000 1.123 44 F CA 2.552 60.542 58.000 -0.017 0.000 1.199 44 F CB 0.102 39.098 39.000 -0.007 0.000 0.972 44 F HN 0.294 8.651 8.300 0.273 0.107 0.474 45 I N -1.172 119.615 120.570 0.362 0.000 2.113 45 I HA -0.643 3.674 4.170 0.245 0.000 0.242 45 I C 1.821 178.002 176.117 0.107 0.000 1.057 45 I CA 3.515 64.935 61.300 0.200 0.000 1.314 45 I CB -0.813 37.241 38.000 0.091 0.000 1.022 45 I HN 0.907 9.150 8.210 0.280 0.135 0.408 46 K N -1.194 119.242 120.400 0.060 0.000 2.097 46 K HA -0.399 3.907 4.320 -0.024 0.000 0.206 46 K C 2.677 179.238 176.600 -0.064 0.000 1.049 46 K CA 3.399 59.680 56.287 -0.009 0.000 0.933 46 K CB -0.399 32.097 32.500 -0.006 0.000 0.717 46 K HN -0.467 7.839 8.250 0.077 -0.010 0.442 47 Q N -1.235 118.536 119.800 -0.049 0.000 2.084 47 Q HA -0.255 4.009 4.340 -0.127 0.000 0.202 47 Q C 2.405 178.305 176.000 -0.167 0.000 0.978 47 Q CA 2.670 58.396 55.803 -0.129 0.000 0.844 47 Q CB -0.340 28.270 28.738 -0.214 0.000 0.898 47 Q HN 0.033 8.078 8.270 0.007 0.229 0.426 48 R N -2.274 118.172 120.500 -0.090 0.000 2.057 48 R HA -0.175 4.102 4.340 -0.105 0.000 0.229 48 R C 2.432 178.364 176.300 -0.612 0.000 1.136 48 R CA 2.368 58.399 56.100 -0.115 0.000 0.952 48 R CB -0.366 30.043 30.300 0.183 0.000 0.848 48 R HN 0.397 8.513 8.270 0.047 0.182 0.430 49 T N 1.253 115.515 114.554 -0.487 0.000 3.007 49 T HA -0.164 3.182 4.350 -1.674 0.000 0.270 49 T C 0.869 175.180 174.700 -0.647 0.000 1.107 49 T CA 2.652 64.310 62.100 -0.737 0.000 1.118 49 T CB -0.381 68.405 68.868 -0.137 0.000 0.889 49 T HN 0.347 8.376 8.240 -0.173 0.107 0.506 50 A N 0.266 122.831 122.820 -0.424 0.000 2.225 50 A HA -0.120 4.091 4.320 -0.182 0.000 0.215 50 A C 0.834 178.259 177.584 -0.265 0.000 1.164 50 A CA 2.276 54.160 52.037 -0.256 0.000 0.710 50 A CB -0.839 18.060 19.000 -0.169 0.000 0.780 50 A HN -0.126 7.568 8.150 -0.350 0.246 0.473 51 K N -2.733 117.373 120.400 -0.489 0.000 2.323 51 K HA -0.025 4.243 4.320 -0.086 0.000 0.197 51 K C 0.829 177.473 176.600 0.074 0.000 1.043 51 K CA 1.314 57.478 56.287 -0.206 0.000 0.997 51 K CB 0.860 33.314 32.500 -0.077 0.000 0.807 51 K HN -0.384 7.122 8.250 -0.929 0.186 0.497 52 Y N -3.292 117.015 120.300 0.011 0.000 2.472 52 Y HA 0.166 4.721 4.550 0.009 0.000 0.288 52 Y C 1.607 177.512 175.900 0.009 0.000 1.154 52 Y CA -0.732 57.374 58.100 0.011 0.000 1.238 52 Y CB -0.282 38.187 38.460 0.014 0.000 1.287 52 Y HN -0.288 7.312 8.280 -0.901 0.140 0.524 53 V N 2.105 122.057 119.914 0.065 0.000 2.363 53 V HA -0.508 3.842 4.120 0.067 -0.190 0.254 53 V C 1.797 177.905 176.094 0.024 0.000 1.074 53 V CA 3.895 66.214 62.300 0.032 0.000 1.069 53 V CB -0.472 31.337 31.823 -0.024 0.000 0.659 53 V HN 0.705 8.736 8.190 -0.065 0.120 0.455 54 A N -2.763 120.061 122.820 0.007 0.000 1.858 54 A HA -0.249 4.072 4.320 0.002 0.000 0.216 54 A C 1.571 179.172 177.584 0.030 0.000 1.190 54 A CA 2.979 55.022 52.037 0.009 0.000 0.617 54 A CB -0.554 18.444 19.000 -0.004 0.000 0.827 54 A HN 0.296 8.426 8.150 -0.020 0.007 0.443 55 N N -0.948 117.785 118.700 0.054 0.000 2.080 55 N HA -0.143 4.620 4.740 0.039 0.000 0.189 55 N C 0.804 176.344 175.510 0.050 0.000 1.036 55 N CA 1.339 54.422 53.050 0.055 0.000 0.846 55 N CB 0.315 38.847 38.487 0.075 0.000 1.015 55 N HN -0.041 8.306 8.380 0.074 0.077 0.423 56 Q N -0.796 119.045 119.800 0.069 0.000 2.462 56 Q HA 0.558 4.923 4.340 0.041 0.000 0.247 56 Q C -2.149 173.882 176.000 0.052 0.000 1.044 56 Q CA -3.012 52.825 55.803 0.056 0.000 0.803 56 Q CB 0.015 28.790 28.738 0.062 0.000 1.190 56 Q HN 0.310 8.510 8.270 0.099 0.130 0.507 57 P HA 0.168 4.714 4.420 0.027 -0.110 0.275 57 P C -0.170 177.146 177.300 0.026 0.000 1.227 57 P CA -0.172 62.944 63.100 0.027 0.000 0.781 57 P CB 0.933 32.644 31.700 0.018 0.000 0.906 58 G N 2.115 110.929 108.800 0.025 0.000 2.570 58 G HA2 0.049 4.024 3.960 0.025 0.000 0.209 58 G HA3 0.049 4.023 3.960 0.024 0.000 0.209 58 G C 0.021 174.930 174.900 0.016 0.000 1.168 58 G CA 0.638 45.751 45.100 0.023 0.000 0.831 58 G HN 0.220 8.524 8.290 0.023 0.000 0.564 59 M N 0.000 119.608 119.600 0.013 0.000 2.572 59 M HA 0.000 4.486 4.480 0.010 0.000 0.227 59 M CA 0.000 55.306 55.300 0.010 0.000 0.988 59 M CB 0.000 32.605 32.600 0.009 0.000 1.302 59 M HN 0.000 8.298 8.290 0.013 0.000 0.411