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_C 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 4.364 4.340 0.040 0.000 0.208 7 R C 0.000 176.329 176.300 0.048 0.000 0.893 7 R CA 0.000 56.122 56.100 0.037 0.000 0.921 7 R CB 0.000 30.326 30.300 0.043 0.000 0.687 8 K N 0.333 120.754 120.400 0.035 0.000 2.148 8 K HA -0.064 4.304 4.320 0.080 0.000 0.204 8 K C 1.998 178.609 176.600 0.018 0.000 1.050 8 K CA 3.116 59.430 56.287 0.044 0.000 0.942 8 K CB -0.376 32.145 32.500 0.034 0.000 0.724 8 K HN 0.292 8.555 8.250 0.022 0.000 0.446 9 Q N -1.746 118.056 119.800 0.004 0.000 2.212 9 Q HA -0.109 4.223 4.340 -0.013 0.000 0.199 9 Q C 1.742 177.722 176.000 -0.034 0.000 0.950 9 Q CA 2.494 58.289 55.803 -0.013 0.000 0.863 9 Q CB -0.907 27.825 28.738 -0.011 0.000 0.944 9 Q HN 0.377 8.633 8.270 0.008 0.019 0.465 10 D N -1.513 118.872 120.400 -0.026 0.000 2.213 10 D HA -0.099 4.513 4.640 -0.048 0.000 0.205 10 D C 1.669 177.903 176.300 -0.109 0.000 0.961 10 D CA 2.886 56.862 54.000 -0.041 0.000 0.853 10 D CB -0.360 40.439 40.800 -0.001 0.000 0.967 10 D HN 0.166 8.436 8.370 -0.005 0.097 0.496 11 T N -0.781 113.709 114.554 -0.106 0.000 2.812 11 T HA -0.333 3.729 4.350 -0.480 0.000 0.264 11 T C 2.131 176.508 174.700 -0.538 0.000 1.042 11 T CA 3.402 65.312 62.100 -0.317 0.000 1.140 11 T CB 0.059 68.973 68.868 0.077 0.000 0.870 11 T HN 0.131 8.244 8.240 -0.026 0.111 0.445 12 Q N 1.558 121.224 119.800 -0.223 0.000 2.046 12 Q HA -0.254 3.969 4.340 -0.195 0.000 0.200 12 Q C 2.102 178.029 176.000 -0.123 0.000 0.975 12 Q CA 3.953 59.667 55.803 -0.148 0.000 0.836 12 Q CB -0.418 28.311 28.738 -0.016 0.000 0.896 12 Q HN -0.272 7.931 8.270 -0.112 0.000 0.428 13 R N -0.355 120.078 120.500 -0.113 0.000 2.193 13 R HA -0.273 4.027 4.340 -0.068 0.000 0.229 13 R C 1.847 178.059 176.300 -0.146 0.000 1.110 13 R CA 2.231 58.272 56.100 -0.099 0.000 0.988 13 R CB -0.760 29.489 30.300 -0.085 0.000 0.871 13 R HN -0.250 7.957 8.270 -0.106 0.000 0.458 14 A N -0.685 121.987 122.820 -0.246 0.000 1.855 14 A HA -0.102 4.130 4.320 -0.147 0.000 0.213 14 A C 1.875 179.273 177.584 -0.311 0.000 1.195 14 A CA 2.767 54.644 52.037 -0.267 0.000 0.610 14 A CB -0.671 18.134 19.000 -0.325 0.000 0.837 14 A HN -0.359 7.468 8.150 -0.298 0.145 0.444 15 L N -3.282 117.604 121.223 -0.561 0.000 2.201 15 L HA -0.350 3.924 4.340 -0.108 0.000 0.212 15 L C 1.771 178.527 176.870 -0.191 0.000 1.105 15 L CA 3.435 58.077 54.840 -0.329 0.000 0.775 15 L CB -0.674 41.150 42.059 -0.393 0.000 0.913 15 L HN 0.300 7.922 8.230 -0.824 0.114 0.440 16 H N -0.131 118.801 119.070 -0.229 0.000 2.333 16 H HA -0.215 4.255 4.556 -0.142 0.000 0.302 16 H C 2.248 177.425 175.328 -0.252 0.000 1.075 16 H CA 4.320 60.256 56.048 -0.186 0.000 1.348 16 H CB 0.552 30.218 29.762 -0.161 0.000 1.393 16 H HN 0.274 8.355 8.280 -0.118 0.129 0.509 17 L N -0.435 120.669 121.223 -0.199 0.000 2.083 17 L HA -0.326 3.672 4.340 -0.569 0.000 0.209 17 L C 2.082 178.498 176.870 -0.757 0.000 1.083 17 L CA 2.830 57.321 54.840 -0.581 0.000 0.752 17 L CB -0.002 41.710 42.059 -0.579 0.000 0.899 17 L HN -0.451 7.687 8.230 -0.153 0.000 0.433 18 L N -1.851 119.182 121.223 -0.318 0.000 2.046 18 L HA -0.524 3.838 4.340 0.037 0.000 0.208 18 L C 2.031 178.875 176.870 -0.044 0.000 1.077 18 L CA 3.596 58.388 54.840 -0.080 0.000 0.747 18 L CB -0.575 41.504 42.059 0.034 0.000 0.896 18 L HN 0.253 8.258 8.230 -0.230 0.087 0.432 19 E N -0.883 119.266 120.200 -0.085 0.000 2.077 19 E HA -0.448 3.887 4.350 -0.024 0.000 0.193 19 E C 2.551 179.139 176.600 -0.020 0.000 0.989 19 E CA 3.723 60.092 56.400 -0.052 0.000 0.800 19 E CB -0.156 29.485 29.700 -0.098 0.000 0.746 19 E HN -0.244 7.959 8.360 -0.121 0.084 0.452 20 E N -0.838 119.327 120.200 -0.059 0.000 2.152 20 E HA -0.234 4.133 4.350 0.027 0.000 0.192 20 E C 2.860 179.536 176.600 0.127 0.000 0.983 20 E CA 2.871 59.270 56.400 -0.000 0.000 0.818 20 E CB -0.015 29.656 29.700 -0.048 0.000 0.758 20 E HN -0.509 7.771 8.360 -0.132 0.000 0.467 21 Y N -1.053 119.260 120.300 0.021 0.000 2.184 21 Y HA -0.293 4.266 4.550 0.014 0.000 0.290 21 Y C 2.159 178.067 175.900 0.013 0.000 1.129 21 Y CA 0.959 59.069 58.100 0.016 0.000 1.144 21 Y CB -0.573 37.898 38.460 0.018 0.000 0.995 21 Y HN 0.066 8.096 8.280 -0.073 0.207 0.513 22 R N -1.981 118.625 120.500 0.178 0.000 2.083 22 R HA -0.489 3.907 4.340 0.093 0.000 0.237 22 R C 2.166 178.507 176.300 0.069 0.000 1.137 22 R CA 3.771 59.929 56.100 0.097 0.000 0.951 22 R CB -0.782 29.555 30.300 0.062 0.000 0.851 22 R HN 0.416 8.674 8.270 0.164 0.110 0.434 23 S N -0.748 114.991 115.700 0.065 0.000 2.370 23 S HA -0.253 4.238 4.470 0.034 0.000 0.226 23 S C 1.217 175.847 174.600 0.051 0.000 1.033 23 S CA 3.357 61.585 58.200 0.047 0.000 1.011 23 S CB 0.039 63.263 63.200 0.040 0.000 0.852 23 S HN -0.438 7.913 8.310 0.068 0.000 0.457 24 K N -2.328 118.116 120.400 0.074 0.000 2.404 24 K HA -0.011 4.335 4.320 0.044 0.000 0.194 24 K C -0.094 176.533 176.600 0.045 0.000 1.023 24 K CA 0.999 57.322 56.287 0.061 0.000 1.094 24 K CB -0.180 32.369 32.500 0.081 0.000 0.841 24 K HN -0.542 7.683 8.250 0.103 0.087 0.523 25 L N 0.329 121.582 121.223 0.050 0.000 2.115 25 L HA -0.033 4.315 4.340 0.012 0.000 0.200 25 L C 0.406 177.287 176.870 0.018 0.000 1.094 25 L CA 1.472 56.329 54.840 0.029 0.000 0.769 25 L CB 0.751 42.835 42.059 0.042 0.000 0.931 25 L HN -0.461 7.582 8.230 0.065 0.226 0.455 26 S N -1.164 114.549 115.700 0.022 0.000 2.534 26 S HA -0.245 4.232 4.470 0.010 0.000 0.241 26 S C -0.779 173.829 174.600 0.012 0.000 1.334 26 S CA 1.712 59.920 58.200 0.014 0.000 0.978 26 S CB 0.535 63.743 63.200 0.014 0.000 0.925 26 S HN -0.601 7.726 8.310 0.029 0.000 0.522 27 Q N -3.100 116.705 119.800 0.010 0.000 2.481 27 Q HA -0.179 4.165 4.340 0.007 0.000 0.258 27 Q C -1.278 174.725 176.000 0.006 0.000 0.961 27 Q CA 1.575 57.383 55.803 0.008 0.000 1.121 27 Q CB -0.797 27.948 28.738 0.010 0.000 1.503 27 Q HN 0.329 8.605 8.270 0.009 0.000 0.544 28 T N -3.629 110.928 114.554 0.005 0.000 3.545 28 T HA -0.001 4.350 4.350 0.002 0.000 0.274 28 T C -1.269 173.431 174.700 0.001 0.000 0.989 28 T CA 0.622 62.723 62.100 0.002 0.000 1.129 28 T CB 0.872 69.741 68.868 0.001 0.000 1.165 28 T HN -0.198 7.997 8.240 0.005 0.048 0.436 29 E N -0.799 119.401 120.200 0.001 0.000 2.925 29 E HA 0.108 4.458 4.350 0.000 0.000 0.109 29 E C -1.839 174.761 176.600 -0.000 0.000 0.832 29 E CA 0.589 56.989 56.400 -0.000 0.000 1.502 29 E CB 0.440 30.139 29.700 -0.002 0.000 0.930 29 E HN 0.098 8.459 8.360 0.002 0.000 0.374 30 D N -0.201 120.200 120.400 0.002 0.000 3.100 30 D HA 0.148 4.789 4.640 0.001 0.000 0.350 30 D C -0.208 176.095 176.300 0.006 0.000 1.310 30 D CA -0.297 53.705 54.000 0.003 0.000 0.741 30 D CB 0.632 41.433 40.800 0.002 0.000 1.248 30 D HN 0.030 8.402 8.370 0.003 0.000 0.527 31 R N 1.099 121.601 120.500 0.005 0.000 2.070 31 R HA -0.227 4.117 4.340 0.008 0.000 0.233 31 R C 2.134 178.437 176.300 0.005 0.000 1.137 31 R CA 2.936 59.039 56.100 0.005 0.000 0.945 31 R CB -0.458 29.845 30.300 0.004 0.000 0.845 31 R HN 0.250 8.522 8.270 0.003 0.000 0.430 32 Q N -2.026 117.776 119.800 0.003 0.000 2.135 32 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 32 Q C 2.230 178.232 176.000 0.004 0.000 0.981 32 Q CA 3.237 59.041 55.803 0.002 0.000 0.856 32 Q CB -0.712 28.026 28.738 -0.000 0.000 0.902 32 Q HN 0.234 8.505 8.270 0.002 0.000 0.425 33 L N -1.152 120.075 121.223 0.006 0.000 2.017 33 L HA -0.275 4.069 4.340 0.007 0.000 0.208 33 L C 1.713 178.593 176.870 0.016 0.000 1.073 33 L CA 2.680 57.525 54.840 0.009 0.000 0.745 33 L CB -0.753 41.311 42.059 0.009 0.000 0.894 33 L HN -0.373 7.765 8.230 0.005 0.094 0.432 34 R N -1.752 118.759 120.500 0.019 0.000 2.152 34 R HA -0.424 3.939 4.340 0.039 0.000 0.232 34 R C 2.045 178.356 176.300 0.018 0.000 1.117 34 R CA 3.429 59.545 56.100 0.026 0.000 0.981 34 R CB -1.134 29.182 30.300 0.026 0.000 0.870 34 R HN -0.256 8.023 8.270 0.015 0.000 0.451 35 S N 0.327 116.032 115.700 0.009 0.000 2.370 35 S HA -0.246 4.224 4.470 0.000 0.000 0.226 35 S C 1.803 176.401 174.600 -0.003 0.000 1.033 35 S CA 3.811 62.012 58.200 0.001 0.000 1.011 35 S CB -0.303 62.896 63.200 -0.002 0.000 0.852 35 S HN -0.252 7.933 8.310 0.008 0.130 0.457 36 S N 2.336 118.036 115.700 0.000 0.000 2.368 36 S HA -0.259 4.202 4.470 -0.016 0.000 0.225 36 S C 2.336 176.936 174.600 -0.001 0.000 1.030 36 S CA 3.627 61.824 58.200 -0.005 0.000 0.999 36 S CB -0.556 62.644 63.200 -0.001 0.000 0.844 36 S HN -0.457 7.760 8.310 0.004 0.096 0.459 37 I N 2.735 123.317 120.570 0.020 0.000 2.208 37 I HA -0.547 3.653 4.170 0.051 0.000 0.245 37 I C 1.937 178.068 176.117 0.023 0.000 1.097 37 I CA 3.846 65.170 61.300 0.040 0.000 1.363 37 I CB -0.540 37.499 38.000 0.066 0.000 1.051 37 I HN -0.399 7.744 8.210 0.023 0.081 0.413 38 E N -0.072 120.133 120.200 0.008 0.000 2.038 38 E HA -0.539 3.809 4.350 -0.004 0.000 0.195 38 E C 2.302 178.888 176.600 -0.024 0.000 1.000 38 E CA 3.702 60.098 56.400 -0.006 0.000 0.803 38 E CB -0.078 29.617 29.700 -0.008 0.000 0.750 38 E HN 0.202 8.370 8.360 0.010 0.199 0.448 39 R N -2.315 118.164 120.500 -0.035 0.000 2.127 39 R HA -0.269 4.037 4.340 -0.057 0.000 0.238 39 R C 2.506 178.742 176.300 -0.107 0.000 1.134 39 R CA 2.867 58.930 56.100 -0.062 0.000 0.975 39 R CB -0.499 29.766 30.300 -0.059 0.000 0.865 39 R HN -0.094 8.161 8.270 -0.026 0.000 0.447 40 V N -0.750 119.106 119.914 -0.097 0.000 2.515 40 V HA -0.323 3.594 4.120 -0.339 0.000 0.250 40 V C 1.650 177.704 176.094 -0.066 0.000 1.058 40 V CA 3.036 65.233 62.300 -0.173 0.000 1.064 40 V CB -0.632 31.152 31.823 -0.065 0.000 0.675 40 V HN -0.419 7.629 8.190 -0.054 0.110 0.461 41 I N 0.695 121.278 120.570 0.022 0.000 2.110 41 I HA -0.478 3.787 4.170 0.158 0.000 0.236 41 I C 1.655 177.769 176.117 -0.004 0.000 1.068 41 I CA 2.081 63.413 61.300 0.053 0.000 1.333 41 I CB -1.454 36.542 38.000 -0.006 0.000 1.054 41 I HN -0.299 7.756 8.210 -0.002 0.154 0.402 42 S N 0.560 116.233 115.700 -0.045 0.000 2.359 42 S HA -0.383 4.066 4.470 -0.034 0.000 0.224 42 S C 2.470 177.019 174.600 -0.085 0.000 1.035 42 S CA 4.053 62.223 58.200 -0.050 0.000 1.018 42 S CB -0.109 63.064 63.200 -0.044 0.000 0.876 42 S HN -0.149 8.135 8.310 -0.043 0.000 0.448 43 I N 1.134 121.605 120.570 -0.165 0.000 2.361 43 I HA -0.392 3.684 4.170 -0.157 0.000 0.251 43 I C 0.602 176.385 176.117 -0.557 0.000 1.133 43 I CA 3.146 64.277 61.300 -0.283 0.000 1.413 43 I CB -0.222 37.568 38.000 -0.349 0.000 1.073 43 I HN -0.361 7.756 8.210 -0.156 0.000 0.424 44 F N -2.511 117.101 119.950 -0.564 0.000 2.053 44 F HA -0.279 3.247 4.527 -1.669 0.000 0.292 44 F C 1.073 176.677 175.800 -0.327 0.000 1.125 44 F CA 2.297 59.837 58.000 -0.766 0.000 1.193 44 F CB 0.598 39.353 39.000 -0.408 0.000 0.996 44 F HN -0.740 7.284 8.300 -0.239 0.133 0.470 45 Q N -4.283 115.556 119.800 0.065 0.000 2.482 45 Q HA -0.140 4.268 4.340 0.115 0.000 0.209 45 Q C 1.120 177.171 176.000 0.086 0.000 0.961 45 Q CA 0.227 56.072 55.803 0.071 0.000 0.945 45 Q CB 0.169 28.907 28.738 -0.000 0.000 1.012 45 Q HN 0.094 8.291 8.270 0.052 0.105 0.515 46 S N 1.572 117.318 115.700 0.077 0.000 2.550 46 S HA -0.228 4.272 4.470 0.049 0.000 0.285 46 S C 0.544 175.222 174.600 0.130 0.000 1.326 46 S CA 1.375 59.628 58.200 0.089 0.000 1.037 46 S CB 1.244 64.497 63.200 0.088 0.000 0.838 46 S HN -0.224 7.915 8.310 0.019 0.183 0.519 47 N N 3.656 122.406 118.700 0.083 0.000 2.244 47 N HA -0.275 4.509 4.740 0.072 0.000 0.183 47 N C 1.900 177.455 175.510 0.075 0.000 1.016 47 N CA 2.912 56.004 53.050 0.070 0.000 0.866 47 N CB -0.025 38.486 38.487 0.041 0.000 0.980 47 N HN 0.498 8.914 8.380 0.061 0.000 0.430 48 L N -0.625 120.649 121.223 0.085 0.000 2.068 48 L HA -0.221 4.140 4.340 0.035 0.000 0.204 48 L C 1.349 178.276 176.870 0.094 0.000 1.076 48 L CA 2.537 57.418 54.840 0.068 0.000 0.753 48 L CB -1.142 40.952 42.059 0.059 0.000 0.910 48 L HN -0.518 7.744 8.230 0.088 0.020 0.439 49 F N -0.333 119.622 119.950 0.009 0.000 2.043 49 F HA -0.547 3.985 4.527 0.008 0.000 0.297 49 F C 1.595 177.416 175.800 0.037 0.000 1.121 49 F CA 3.844 61.857 58.000 0.022 0.000 1.199 49 F CB -0.137 38.885 39.000 0.038 0.000 0.968 49 F HN -0.270 8.199 8.300 0.282 0.000 0.478 50 Q N -2.801 117.112 119.800 0.188 0.000 2.152 50 Q HA -0.475 3.899 4.340 0.057 0.000 0.206 50 Q C 2.564 178.543 176.000 -0.034 0.000 0.985 50 Q CA 2.958 58.806 55.803 0.074 0.000 0.863 50 Q CB -0.950 27.863 28.738 0.125 0.000 0.904 50 Q HN -0.420 8.043 8.270 0.322 0.000 0.422 51 A N -0.273 122.534 122.820 -0.022 0.000 1.883 51 A HA -0.279 4.022 4.320 -0.031 0.000 0.217 51 A C 2.367 179.894 177.584 -0.095 0.000 1.186 51 A CA 2.814 54.825 52.037 -0.045 0.000 0.624 51 A CB -0.871 18.111 19.000 -0.030 0.000 0.822 51 A HN -0.666 7.401 8.150 0.019 0.094 0.444 52 L N -1.365 119.772 121.223 -0.143 0.000 2.017 52 L HA -0.423 3.832 4.340 -0.140 0.000 0.208 52 L C 2.035 178.788 176.870 -0.194 0.000 1.073 52 L CA 3.273 58.005 54.840 -0.180 0.000 0.745 52 L CB -0.006 41.916 42.059 -0.229 0.000 0.894 52 L HN -0.240 7.827 8.230 -0.137 0.081 0.432 53 I N -1.704 118.703 120.570 -0.272 0.000 2.335 53 I HA -0.639 3.405 4.170 -0.210 0.000 0.251 53 I C 2.251 178.317 176.117 -0.085 0.000 1.129 53 I CA 3.809 64.986 61.300 -0.204 0.000 1.402 53 I CB -0.573 37.306 38.000 -0.201 0.000 1.069 53 I HN -0.199 7.728 8.210 -0.358 0.068 0.424 54 D N -0.732 119.631 120.400 -0.061 0.000 2.149 54 D HA -0.173 4.477 4.640 0.017 0.000 0.201 54 D C 2.354 178.669 176.300 0.025 0.000 0.972 54 D CA 3.859 57.857 54.000 -0.004 0.000 0.835 54 D CB -0.020 40.778 40.800 -0.003 0.000 0.966 54 D HN -0.494 7.687 8.370 -0.085 0.138 0.476 55 I N -0.412 120.139 120.570 -0.033 0.000 2.142 55 I HA -0.452 3.679 4.170 -0.065 0.000 0.240 55 I C 1.578 177.777 176.117 0.136 0.000 1.078 55 I CA 3.117 64.392 61.300 -0.041 0.000 1.343 55 I CB -0.015 37.875 38.000 -0.183 0.000 1.046 55 I HN -0.924 7.133 8.210 -0.075 0.108 0.405 56 Q N -1.240 118.590 119.800 0.050 0.000 2.308 56 Q HA -0.282 4.290 4.340 0.093 -0.176 0.209 56 Q C 2.374 178.387 176.000 0.022 0.000 0.985 56 Q CA 2.430 58.261 55.803 0.047 0.000 0.881 56 Q CB -0.784 27.939 28.738 -0.024 0.000 0.917 56 Q HN -0.068 8.190 8.270 -0.020 0.000 0.443 57 E N -0.464 119.758 120.200 0.037 0.000 2.233 57 E HA -0.299 3.940 4.350 -0.185 0.000 0.199 57 E C 0.484 176.874 176.600 -0.350 0.000 1.004 57 E CA 2.369 58.727 56.400 -0.071 0.000 0.819 57 E CB 0.230 30.018 29.700 0.147 0.000 0.738 57 E HN -0.493 7.748 8.360 0.065 0.159 0.478 58 F N -5.804 114.221 119.950 0.126 0.000 2.769 58 F HA 0.078 4.589 4.527 -0.027 0.000 0.341 58 F C -1.452 174.270 175.800 -0.130 0.000 1.279 58 F CA -0.065 57.940 58.000 0.008 0.000 1.037 58 F CB 2.017 41.000 39.000 -0.029 0.000 1.333 58 F HN -0.336 8.040 8.300 0.364 0.142 0.505 59 Y N -0.025 120.324 120.300 0.082 0.000 2.535 59 Y HA 0.123 4.712 4.550 0.065 0.000 0.351 59 Y C -0.777 175.128 175.900 0.008 0.000 1.050 59 Y CA -0.967 57.163 58.100 0.050 0.000 1.168 59 Y CB 1.131 39.616 38.460 0.042 0.000 1.116 59 Y HN -0.920 7.378 8.280 0.250 0.133 0.654 60 E N 3.838 124.078 120.200 0.068 0.000 2.175 60 E HA -0.177 4.189 4.350 0.026 0.000 0.247 60 E C -0.130 176.501 176.600 0.051 0.000 1.259 60 E CA 0.776 57.197 56.400 0.035 0.000 0.969 60 E CB -0.676 29.025 29.700 0.001 0.000 1.051 60 E HN 0.136 8.505 8.360 0.016 0.000 0.448 61 V N 3.572 123.520 119.914 0.057 0.000 2.377 61 V HA -0.000 4.157 4.120 0.062 0.000 0.254 61 V C -0.078 176.032 176.094 0.027 0.000 1.060 61 V CA 0.017 62.345 62.300 0.047 0.000 1.068 61 V CB -1.081 30.763 31.823 0.034 0.000 1.113 61 V HN -0.217 8.005 8.190 0.054 0.000 0.484 62 T N 8.275 122.844 114.554 0.025 0.000 2.737 62 T HA 0.039 4.397 4.350 0.013 0.000 0.296 62 T C -1.003 173.706 174.700 0.015 0.000 0.922 62 T CA 0.481 62.590 62.100 0.016 0.000 1.079 62 T CB 0.527 69.403 68.868 0.014 0.000 0.892 62 T HN -0.064 8.195 8.240 0.032 0.000 0.514 63 L N 6.920 128.150 121.223 0.012 0.000 2.292 63 L HA 0.165 4.512 4.340 0.011 0.000 0.284 63 L C -0.515 176.361 176.870 0.009 0.000 1.065 63 L CA -0.151 54.695 54.840 0.010 0.000 0.806 63 L CB 1.115 43.179 42.059 0.009 0.000 1.175 63 L HN 0.486 8.723 8.230 0.011 0.000 0.431 64 L N 0.701 121.929 121.223 0.008 0.000 2.685 64 L HA 0.218 4.562 4.340 0.007 0.000 0.235 64 L C 0.642 177.515 176.870 0.006 0.000 1.070 64 L CA 0.601 55.446 54.840 0.007 0.000 0.888 64 L CB 0.525 42.588 42.059 0.007 0.000 1.203 64 L HN 0.162 8.398 8.230 0.009 0.000 0.499 65 D N -0.961 119.443 120.400 0.006 0.000 2.328 65 D HA 0.003 4.646 4.640 0.005 0.000 0.221 65 D C -0.284 176.019 176.300 0.005 0.000 1.072 65 D CA 0.235 54.238 54.000 0.005 0.000 0.850 65 D CB -0.119 40.684 40.800 0.005 0.000 0.922 65 D HN -0.119 8.255 8.370 0.007 0.000 0.516 66 N N 0.000 118.703 118.700 0.006 0.000 1.763 66 N HA 0.000 4.743 4.740 0.006 0.000 0.220 66 N CA 0.000 53.053 53.050 0.006 0.000 0.885 66 N CB 0.000 38.491 38.487 0.007 0.000 1.341 66 N HN 0.000 8.293 8.380 0.006 0.091 0.667