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 1rso_11_A DATA FIRST_RESID 7 DATA SEQUENCE RKQDTQRALH LLEEYRSKLS QTEDRQLRSS IERVISIFQS NLFQALIDIQ DATA SEQUENCE EFYEVTLLDN 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 7 R HA 0.000 4.348 4.340 0.014 0.000 0.208 7 R C 0.000 176.295 176.300 -0.009 0.000 0.893 7 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 7 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 8 K N 1.472 121.859 120.400 -0.021 0.000 2.097 8 K HA -0.192 4.103 4.320 -0.042 0.000 0.206 8 K C 1.855 178.469 176.600 0.023 0.000 1.049 8 K CA 3.270 59.547 56.287 -0.017 0.000 0.933 8 K CB -0.865 31.622 32.500 -0.021 0.000 0.717 8 K HN 0.238 8.473 8.250 -0.025 0.000 0.442 9 Q N -2.488 117.331 119.800 0.032 0.000 2.245 9 Q HA -0.143 4.232 4.340 0.058 0.000 0.201 9 Q C 2.124 178.165 176.000 0.069 0.000 0.955 9 Q CA 2.723 58.556 55.803 0.051 0.000 0.870 9 Q CB -1.061 27.703 28.738 0.043 0.000 0.945 9 Q HN 0.339 8.611 8.270 0.021 0.010 0.461 10 D N -0.870 119.571 120.400 0.068 0.000 2.234 10 D HA -0.077 4.613 4.640 0.084 0.000 0.205 10 D C 2.154 178.546 176.300 0.153 0.000 0.962 10 D CA 3.041 57.096 54.000 0.091 0.000 0.855 10 D CB -0.356 40.490 40.800 0.077 0.000 0.951 10 D HN 0.223 8.498 8.370 0.050 0.126 0.500 11 T N 2.786 117.440 114.554 0.166 0.000 2.770 11 T HA -0.241 4.459 4.350 0.582 0.000 0.263 11 T C 1.802 176.713 174.700 0.353 0.000 1.039 11 T CA 4.499 66.797 62.100 0.330 0.000 1.142 11 T CB -0.105 68.822 68.868 0.098 0.000 0.868 11 T HN 0.244 8.324 8.240 0.099 0.220 0.435 12 Q N 0.882 120.761 119.800 0.133 0.000 2.167 12 Q HA -0.217 4.047 4.340 -0.127 0.000 0.202 12 Q C 2.459 178.395 176.000 -0.108 0.000 0.970 12 Q CA 3.636 59.398 55.803 -0.068 0.000 0.855 12 Q CB -0.125 28.582 28.738 -0.051 0.000 0.911 12 Q HN -0.304 8.027 8.270 0.102 0.000 0.438 13 R N -0.665 119.881 120.500 0.075 0.000 2.193 13 R HA -0.187 4.280 4.340 0.212 0.000 0.213 13 R C 1.487 177.814 176.300 0.044 0.000 1.055 13 R CA 2.623 58.791 56.100 0.113 0.000 0.995 13 R CB -0.224 30.134 30.300 0.096 0.000 0.893 13 R HN -0.312 7.997 8.270 0.093 0.017 0.459 14 A N 0.076 122.920 122.820 0.040 0.000 1.855 14 A HA -0.107 4.197 4.320 -0.026 0.000 0.213 14 A C 1.746 179.199 177.584 -0.217 0.000 1.195 14 A CA 2.839 54.858 52.037 -0.031 0.000 0.610 14 A CB -0.661 18.391 19.000 0.087 0.000 0.837 14 A HN -0.296 7.685 8.150 0.104 0.231 0.444 15 L N -3.846 117.183 121.223 -0.323 0.000 2.191 15 L HA -0.379 3.587 4.340 -0.623 0.000 0.212 15 L C 1.720 178.448 176.870 -0.237 0.000 1.103 15 L CA 3.473 58.034 54.840 -0.465 0.000 0.769 15 L CB -0.612 41.194 42.059 -0.422 0.000 0.908 15 L HN 0.184 8.335 8.230 -0.132 0.000 0.438 16 H N -0.438 118.543 119.070 -0.147 0.000 2.363 16 H HA -0.144 4.340 4.556 -0.121 0.000 0.301 16 H C 2.328 177.503 175.328 -0.255 0.000 1.074 16 H CA 2.603 58.565 56.048 -0.144 0.000 1.354 16 H CB 0.333 30.044 29.762 -0.084 0.000 1.397 16 H HN -0.470 7.700 8.280 -0.129 0.032 0.516 17 L N -0.574 120.526 121.223 -0.204 0.000 2.083 17 L HA -0.398 3.605 4.340 -0.561 0.000 0.209 17 L C 1.851 178.124 176.870 -0.994 0.000 1.083 17 L CA 2.938 57.413 54.840 -0.608 0.000 0.752 17 L CB -0.052 41.703 42.059 -0.506 0.000 0.899 17 L HN -0.421 7.665 8.230 -0.117 0.074 0.433 18 L N -2.044 118.877 121.223 -0.504 0.000 2.046 18 L HA -0.497 3.771 4.340 -0.120 0.000 0.208 18 L C 1.916 178.684 176.870 -0.170 0.000 1.077 18 L CA 3.446 58.127 54.840 -0.264 0.000 0.747 18 L CB -0.480 41.454 42.059 -0.209 0.000 0.896 18 L HN 0.215 8.218 8.230 -0.360 0.011 0.432 19 E N -0.858 119.242 120.200 -0.166 0.000 2.077 19 E HA -0.476 3.840 4.350 -0.057 0.000 0.193 19 E C 2.479 179.040 176.600 -0.065 0.000 0.989 19 E CA 3.688 60.040 56.400 -0.080 0.000 0.800 19 E CB -0.250 29.430 29.700 -0.032 0.000 0.746 19 E HN -0.329 7.832 8.360 -0.185 0.088 0.452 20 E N -1.462 118.659 120.200 -0.131 0.000 2.204 20 E HA -0.157 4.177 4.350 -0.025 0.000 0.194 20 E C 2.932 179.577 176.600 0.075 0.000 0.989 20 E CA 2.501 58.862 56.400 -0.065 0.000 0.824 20 E CB -0.060 29.571 29.700 -0.115 0.000 0.756 20 E HN -0.542 7.687 8.360 -0.218 0.000 0.477 21 Y N -0.628 119.662 120.300 -0.017 0.000 2.184 21 Y HA -0.279 4.261 4.550 -0.016 0.000 0.290 21 Y C 1.767 177.653 175.900 -0.022 0.000 1.129 21 Y CA 0.963 59.051 58.100 -0.021 0.000 1.144 21 Y CB -0.791 37.652 38.460 -0.028 0.000 0.995 21 Y HN -0.245 7.797 8.280 -0.179 0.130 0.513 22 R N -2.531 118.050 120.500 0.134 0.000 2.105 22 R HA -0.482 3.894 4.340 0.060 0.000 0.239 22 R C 2.388 178.715 176.300 0.045 0.000 1.135 22 R CA 3.556 59.693 56.100 0.062 0.000 0.967 22 R CB -0.494 29.820 30.300 0.023 0.000 0.861 22 R HN 0.374 8.603 8.270 0.110 0.107 0.442 23 S N 0.294 116.019 115.700 0.043 0.000 2.356 23 S HA -0.233 4.248 4.470 0.019 0.000 0.223 23 S C 1.083 175.704 174.600 0.035 0.000 1.032 23 S CA 3.191 61.409 58.200 0.030 0.000 1.005 23 S CB -0.008 63.205 63.200 0.022 0.000 0.867 23 S HN -0.405 7.923 8.310 0.045 0.010 0.449 24 K N -2.052 118.382 120.400 0.057 0.000 2.446 24 K HA 0.120 4.457 4.320 0.029 0.000 0.203 24 K C -0.714 175.905 176.600 0.032 0.000 1.027 24 K CA 0.378 56.692 56.287 0.045 0.000 1.166 24 K CB -0.118 32.417 32.500 0.059 0.000 0.869 24 K HN -0.615 7.610 8.250 0.085 0.076 0.504 25 L N -0.094 121.150 121.223 0.034 0.000 2.670 25 L HA 0.183 4.521 4.340 -0.003 0.000 0.177 25 L C 0.480 177.354 176.870 0.006 0.000 1.181 25 L CA 1.549 56.398 54.840 0.014 0.000 0.856 25 L CB 1.202 43.277 42.059 0.026 0.000 1.205 25 L HN -0.517 7.527 8.230 0.044 0.213 0.506 26 S N -1.036 114.671 115.700 0.011 0.000 2.500 26 S HA -0.255 4.215 4.470 0.001 0.000 0.239 26 S C 1.529 176.131 174.600 0.003 0.000 0.989 26 S CA 2.790 60.993 58.200 0.004 0.000 0.951 26 S CB -0.113 63.090 63.200 0.005 0.000 0.759 26 S HN -0.593 7.728 8.310 0.019 0.000 0.523 27 Q N 0.950 120.753 119.800 0.005 0.000 3.141 27 Q HA -0.033 4.309 4.340 0.003 0.000 0.304 27 Q C -0.453 175.548 176.000 0.001 0.000 1.305 27 Q CA 0.746 56.551 55.803 0.004 0.000 0.929 27 Q CB -1.982 26.759 28.738 0.006 0.000 1.701 27 Q HN 0.188 8.404 8.270 0.009 0.060 0.483 28 T N -1.079 113.474 114.554 -0.002 0.000 3.978 28 T HA 0.065 4.413 4.350 -0.003 0.000 0.312 28 T C -1.330 173.367 174.700 -0.005 0.000 0.873 28 T CA 1.423 63.521 62.100 -0.004 0.000 1.238 28 T CB 1.112 69.977 68.868 -0.006 0.000 0.981 28 T HN 0.092 8.244 8.240 -0.001 0.087 0.468 29 E N -0.915 119.282 120.200 -0.006 0.000 2.969 29 E HA 0.128 4.475 4.350 -0.005 0.000 0.120 29 E C -1.862 174.734 176.600 -0.007 0.000 0.851 29 E CA 0.290 56.686 56.400 -0.006 0.000 1.477 29 E CB 0.580 30.276 29.700 -0.007 0.000 0.952 29 E HN 0.039 8.396 8.360 -0.006 0.000 0.388 30 D N 0.467 120.864 120.400 -0.006 0.000 2.908 30 D HA 0.188 4.824 4.640 -0.007 0.000 0.361 30 D C -0.079 176.219 176.300 -0.003 0.000 1.416 30 D CA -0.614 53.383 54.000 -0.006 0.000 0.796 30 D CB 0.993 41.788 40.800 -0.008 0.000 1.185 30 D HN -0.503 7.864 8.370 -0.004 0.000 0.451 31 R N 0.784 121.283 120.500 -0.003 0.000 2.083 31 R HA -0.329 4.010 4.340 -0.001 0.000 0.237 31 R C 2.232 178.530 176.300 -0.003 0.000 1.137 31 R CA 2.895 58.994 56.100 -0.002 0.000 0.951 31 R CB -1.277 29.022 30.300 -0.002 0.000 0.851 31 R HN 0.246 8.514 8.270 -0.003 0.000 0.434 32 Q N -1.873 117.925 119.800 -0.004 0.000 2.061 32 Q HA -0.204 4.133 4.340 -0.005 0.000 0.204 32 Q C 2.289 178.285 176.000 -0.006 0.000 0.984 32 Q CA 3.054 58.854 55.803 -0.005 0.000 0.846 32 Q CB -1.284 27.451 28.738 -0.005 0.000 0.902 32 Q HN 0.219 8.486 8.270 -0.004 0.000 0.421 33 L N -2.229 118.990 121.223 -0.005 0.000 2.129 33 L HA -0.257 4.079 4.340 -0.007 0.000 0.212 33 L C 1.874 178.742 176.870 -0.004 0.000 1.087 33 L CA 2.461 57.297 54.840 -0.006 0.000 0.757 33 L CB -0.635 41.420 42.059 -0.006 0.000 0.896 33 L HN 0.051 8.208 8.230 -0.005 0.069 0.434 34 R N -1.566 118.932 120.500 -0.002 0.000 2.073 34 R HA -0.501 3.840 4.340 0.003 0.000 0.234 34 R C 1.936 178.231 176.300 -0.009 0.000 1.134 34 R CA 4.610 60.709 56.100 -0.002 0.000 0.952 34 R CB -0.585 29.714 30.300 -0.000 0.000 0.850 34 R HN -0.346 7.776 8.270 -0.002 0.146 0.433 35 S N -1.697 113.997 115.700 -0.010 0.000 2.387 35 S HA -0.301 4.161 4.470 -0.013 0.000 0.230 35 S C 2.132 176.721 174.600 -0.018 0.000 1.035 35 S CA 3.288 61.480 58.200 -0.013 0.000 1.014 35 S CB -0.538 62.656 63.200 -0.010 0.000 0.836 35 S HN -0.489 7.734 8.310 -0.007 0.083 0.466 36 S N 2.477 118.167 115.700 -0.017 0.000 2.345 36 S HA -0.304 4.154 4.470 -0.021 0.000 0.220 36 S C 1.718 176.296 174.600 -0.036 0.000 1.031 36 S CA 4.149 62.336 58.200 -0.022 0.000 0.996 36 S CB -0.199 62.992 63.200 -0.015 0.000 0.882 36 S HN -0.580 7.602 8.310 -0.013 0.120 0.445 37 I N 1.759 122.309 120.570 -0.033 0.000 2.208 37 I HA -0.565 3.564 4.170 -0.069 0.000 0.245 37 I C 1.896 177.967 176.117 -0.076 0.000 1.097 37 I CA 4.076 65.345 61.300 -0.052 0.000 1.363 37 I CB -0.460 37.528 38.000 -0.019 0.000 1.051 37 I HN 0.094 8.292 8.210 -0.020 0.000 0.413 38 E N -1.011 119.158 120.200 -0.051 0.000 2.118 38 E HA -0.475 3.843 4.350 -0.055 0.000 0.195 38 E C 2.439 179.004 176.600 -0.058 0.000 0.992 38 E CA 3.714 60.084 56.400 -0.049 0.000 0.804 38 E CB -0.392 29.291 29.700 -0.029 0.000 0.741 38 E HN 0.413 8.637 8.360 -0.035 0.116 0.458 39 R N -0.444 120.025 120.500 -0.053 0.000 2.080 39 R HA -0.291 4.025 4.340 -0.040 0.000 0.236 39 R C 2.635 178.893 176.300 -0.071 0.000 1.137 39 R CA 3.630 59.700 56.100 -0.050 0.000 0.943 39 R CB -0.069 30.209 30.300 -0.037 0.000 0.846 39 R HN -0.471 7.663 8.270 -0.045 0.109 0.431 40 V N -0.831 119.017 119.914 -0.110 0.000 2.469 40 V HA -0.491 3.589 4.120 -0.067 0.000 0.251 40 V C 1.917 177.844 176.094 -0.278 0.000 1.064 40 V CA 3.722 65.903 62.300 -0.198 0.000 1.066 40 V CB -0.477 31.142 31.823 -0.341 0.000 0.667 40 V HN -0.568 7.560 8.190 -0.103 0.000 0.461 41 I N 0.085 120.529 120.570 -0.211 0.000 2.233 41 I HA -0.373 3.658 4.170 -0.232 0.000 0.243 41 I C 1.974 178.066 176.117 -0.043 0.000 1.093 41 I CA 0.971 62.179 61.300 -0.153 0.000 1.380 41 I CB -1.663 36.272 38.000 -0.108 0.000 1.067 41 I HN -0.261 7.724 8.210 -0.168 0.124 0.413 42 S N 1.040 116.717 115.700 -0.039 0.000 2.355 42 S HA -0.304 4.164 4.470 -0.004 0.000 0.222 42 S C 2.210 176.796 174.600 -0.024 0.000 1.031 42 S CA 4.211 62.400 58.200 -0.018 0.000 0.993 42 S CB -0.218 62.969 63.200 -0.021 0.000 0.859 42 S HN 0.338 8.615 8.310 -0.054 0.000 0.453 43 I N 1.157 121.690 120.570 -0.061 0.000 2.335 43 I HA -0.469 3.621 4.170 -0.134 0.000 0.251 43 I C 1.101 176.992 176.117 -0.376 0.000 1.129 43 I CA 3.466 64.660 61.300 -0.178 0.000 1.402 43 I CB -0.260 37.618 38.000 -0.202 0.000 1.069 43 I HN 0.096 8.274 8.210 -0.054 0.000 0.424 44 F N -2.775 116.889 119.950 -0.476 0.000 2.098 44 F HA -0.347 3.730 4.527 -0.749 0.000 0.294 44 F C 1.350 177.143 175.800 -0.011 0.000 1.107 44 F CA 2.530 60.320 58.000 -0.351 0.000 1.234 44 F CB 0.147 39.035 39.000 -0.187 0.000 1.002 44 F HN -0.756 7.513 8.300 0.124 0.105 0.472 45 Q N -3.565 116.325 119.800 0.151 0.000 2.061 45 Q HA -0.286 4.116 4.340 0.103 0.000 0.204 45 Q C 1.212 177.271 176.000 0.098 0.000 0.984 45 Q CA 1.639 57.502 55.803 0.100 0.000 0.846 45 Q CB 0.435 29.205 28.738 0.054 0.000 0.902 45 Q HN -0.038 8.198 8.270 0.129 0.112 0.421 46 S N 0.674 116.421 115.700 0.078 0.000 3.746 46 S HA -0.268 4.234 4.470 0.054 0.000 0.446 46 S C 0.441 175.104 174.600 0.105 0.000 1.133 46 S CA 1.523 59.770 58.200 0.079 0.000 1.060 46 S CB 0.183 63.425 63.200 0.069 0.000 0.729 46 S HN -0.142 8.198 8.310 0.050 0.000 0.510 47 N N 4.892 123.631 118.700 0.065 0.000 2.247 47 N HA -0.398 4.371 4.740 0.048 0.000 0.189 47 N C 1.784 177.318 175.510 0.041 0.000 1.009 47 N CA 3.286 56.364 53.050 0.047 0.000 0.872 47 N CB 0.089 38.593 38.487 0.028 0.000 0.980 47 N HN 0.489 8.899 8.380 0.051 0.000 0.436 48 L N -1.110 120.146 121.223 0.056 0.000 2.044 48 L HA -0.217 4.127 4.340 0.007 0.000 0.205 48 L C 0.866 177.768 176.870 0.053 0.000 1.075 48 L CA 2.671 57.535 54.840 0.040 0.000 0.747 48 L CB -0.708 41.378 42.059 0.045 0.000 0.903 48 L HN -0.347 7.882 8.230 0.064 0.040 0.435 49 F N -0.181 119.734 119.950 -0.057 0.000 2.120 49 F HA -0.558 3.913 4.527 -0.094 0.000 0.300 49 F C 1.670 177.407 175.800 -0.106 0.000 1.095 49 F CA 3.639 61.583 58.000 -0.093 0.000 1.249 49 F CB -0.350 38.583 39.000 -0.113 0.000 0.995 49 F HN -0.610 7.760 8.300 0.236 0.072 0.480 50 Q N -1.355 118.426 119.800 -0.033 0.000 2.084 50 Q HA -0.370 3.860 4.340 -0.183 0.000 0.202 50 Q C 2.395 178.308 176.000 -0.145 0.000 0.978 50 Q CA 3.293 59.031 55.803 -0.108 0.000 0.844 50 Q CB -1.138 27.593 28.738 -0.011 0.000 0.898 50 Q HN -0.310 8.010 8.270 0.100 0.010 0.426 51 A N -0.395 122.364 122.820 -0.101 0.000 1.883 51 A HA -0.279 3.991 4.320 -0.082 0.000 0.217 51 A C 2.172 179.667 177.584 -0.147 0.000 1.186 51 A CA 2.937 54.914 52.037 -0.101 0.000 0.624 51 A CB -0.920 18.036 19.000 -0.074 0.000 0.822 51 A HN -0.786 7.231 8.150 -0.060 0.097 0.444 52 L N -1.424 119.684 121.223 -0.192 0.000 2.012 52 L HA -0.449 3.788 4.340 -0.171 0.000 0.210 52 L C 2.081 178.804 176.870 -0.245 0.000 1.073 52 L CA 3.459 58.168 54.840 -0.218 0.000 0.748 52 L CB -0.091 41.818 42.059 -0.251 0.000 0.891 52 L HN -0.212 7.908 8.230 -0.183 0.000 0.431 53 I N -2.255 118.105 120.570 -0.349 0.000 2.264 53 I HA -0.592 3.392 4.170 -0.310 0.000 0.248 53 I C 1.596 177.619 176.117 -0.156 0.000 1.111 53 I CA 3.796 64.914 61.300 -0.303 0.000 1.382 53 I CB -0.572 37.211 38.000 -0.362 0.000 1.060 53 I HN -0.485 7.459 8.210 -0.443 0.000 0.418 54 D N -1.076 119.252 120.400 -0.119 0.000 2.149 54 D HA -0.128 4.497 4.640 -0.025 0.000 0.201 54 D C 2.953 179.255 176.300 0.005 0.000 0.972 54 D CA 3.151 57.125 54.000 -0.044 0.000 0.835 54 D CB 0.329 41.107 40.800 -0.037 0.000 0.966 54 D HN -0.603 7.565 8.370 -0.148 0.113 0.476 55 I N 0.758 121.301 120.570 -0.045 0.000 2.179 55 I HA -0.524 3.651 4.170 0.009 0.000 0.242 55 I C 1.600 177.803 176.117 0.143 0.000 1.088 55 I CA 3.546 64.833 61.300 -0.022 0.000 1.357 55 I CB 0.002 37.881 38.000 -0.201 0.000 1.051 55 I HN 0.119 8.181 8.210 -0.099 0.089 0.409 56 Q N -1.440 118.380 119.800 0.033 0.000 2.308 56 Q HA -0.265 4.282 4.340 0.072 -0.164 0.209 56 Q C 2.157 178.164 176.000 0.012 0.000 0.985 56 Q CA 2.350 58.169 55.803 0.026 0.000 0.881 56 Q CB -0.786 27.918 28.738 -0.057 0.000 0.917 56 Q HN 0.158 8.401 8.270 -0.045 0.000 0.443 57 E N -0.496 119.730 120.200 0.044 0.000 2.147 57 E HA -0.298 3.966 4.350 -0.144 0.000 0.199 57 E C 0.660 177.103 176.600 -0.263 0.000 1.005 57 E CA 2.422 58.809 56.400 -0.021 0.000 0.810 57 E CB 0.367 30.190 29.700 0.205 0.000 0.736 57 E HN -0.477 7.755 8.360 0.068 0.168 0.460 58 F N -5.774 114.217 119.950 0.069 0.000 2.779 58 F HA 0.073 4.558 4.527 -0.070 0.000 0.345 58 F C -1.227 174.440 175.800 -0.223 0.000 1.270 58 F CA -0.023 57.937 58.000 -0.067 0.000 1.074 58 F CB 1.971 40.901 39.000 -0.117 0.000 1.268 58 F HN -0.483 8.017 8.300 0.369 0.021 0.508 59 Y N -0.414 119.925 120.300 0.065 0.000 2.584 59 Y HA 0.110 4.691 4.550 0.051 0.000 0.358 59 Y C -1.105 174.790 175.900 -0.008 0.000 1.028 59 Y CA -1.327 56.793 58.100 0.034 0.000 1.148 59 Y CB 0.693 39.169 38.460 0.026 0.000 1.126 59 Y HN -0.719 7.561 8.280 0.214 0.129 0.658 60 E N 3.369 123.602 120.200 0.056 0.000 2.175 60 E HA -0.191 4.164 4.350 0.010 0.000 0.247 60 E C -0.314 176.311 176.600 0.042 0.000 1.259 60 E CA 0.511 56.924 56.400 0.022 0.000 0.969 60 E CB -0.826 28.865 29.700 -0.014 0.000 1.051 60 E HN 0.082 8.444 8.360 0.004 0.000 0.448 61 V N 4.325 124.265 119.914 0.044 0.000 2.390 61 V HA -0.001 4.152 4.120 0.054 0.000 0.260 61 V C -0.129 175.976 176.094 0.019 0.000 1.043 61 V CA -0.342 61.981 62.300 0.038 0.000 1.047 61 V CB -0.761 31.076 31.823 0.023 0.000 1.066 61 V HN -0.134 8.079 8.190 0.038 0.000 0.481 62 T N 8.417 122.983 114.554 0.020 0.000 2.723 62 T HA 0.036 4.390 4.350 0.008 0.000 0.297 62 T C -0.890 173.817 174.700 0.012 0.000 0.925 62 T CA 0.456 62.563 62.100 0.012 0.000 1.030 62 T CB 0.341 69.215 68.868 0.011 0.000 0.905 62 T HN 0.046 8.303 8.240 0.028 0.000 0.502 63 L N 7.191 128.420 121.223 0.009 0.000 2.305 63 L HA 0.144 4.491 4.340 0.011 0.000 0.281 63 L C -0.473 176.402 176.870 0.008 0.000 1.085 63 L CA -0.060 54.786 54.840 0.009 0.000 0.813 63 L CB 1.018 43.083 42.059 0.009 0.000 1.157 63 L HN 0.498 8.732 8.230 0.007 0.000 0.436 64 L N 0.978 122.206 121.223 0.009 0.000 2.609 64 L HA 0.192 4.536 4.340 0.007 0.000 0.230 64 L C 0.760 177.634 176.870 0.007 0.000 1.064 64 L CA 0.513 55.357 54.840 0.007 0.000 0.873 64 L CB 0.497 42.560 42.059 0.007 0.000 1.139 64 L HN 0.144 8.379 8.230 0.009 0.000 0.490 65 D N -0.392 120.013 120.400 0.008 0.000 2.349 65 D HA -0.084 4.560 4.640 0.007 0.000 0.224 65 D C 0.058 176.363 176.300 0.009 0.000 1.029 65 D CA 0.152 54.157 54.000 0.008 0.000 0.879 65 D CB -0.022 40.783 40.800 0.008 0.000 0.906 65 D HN -0.157 8.218 8.370 0.009 0.000 0.528 66 N N 0.000 118.705 118.700 0.009 0.000 1.763 66 N HA 0.000 4.747 4.740 0.011 0.000 0.220 66 N CA 0.000 53.056 53.050 0.010 0.000 0.885 66 N CB 0.000 38.493 38.487 0.010 0.000 1.341 66 N HN 0.000 8.305 8.380 0.009 0.081 0.667