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 2o8k_1_A DATA FIRST_RESID 14 DATA SEQUENCE HMLTQGELMK LIKEIVENED KRKPYSDQEI ANILKEKGFK VARRTVAKYR DATA SEQUENCE EMLGIPSSRE RRI 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 14 H HA 0.000 4.579 4.556 0.038 0.000 0.296 14 H C 0.000 175.345 175.328 0.029 0.000 0.993 14 H CA 0.000 56.069 56.048 0.035 0.000 1.023 14 H CB 0.000 29.788 29.762 0.044 0.000 1.292 15 M N 1.789 121.551 119.600 0.269 0.000 2.175 15 M HA -0.104 4.424 4.480 0.080 0.000 0.264 15 M C 0.569 176.914 176.300 0.075 0.000 1.063 15 M CA 0.667 56.042 55.300 0.127 0.000 1.119 15 M CB 0.283 32.939 32.600 0.094 0.000 1.377 15 M HN 0.189 8.638 8.290 0.265 0.000 0.415 16 L N -3.671 117.626 121.223 0.124 0.000 2.544 16 L HA 0.147 4.489 4.340 0.004 0.000 0.256 16 L C 0.034 176.664 176.870 -0.400 0.000 1.097 16 L CA -1.549 53.284 54.840 -0.012 0.000 0.812 16 L CB 0.979 43.127 42.059 0.149 0.000 1.440 16 L HN -0.507 7.939 8.230 0.360 0.000 0.496 17 T N -3.307 111.108 114.554 -0.231 0.000 3.051 17 T HA -0.060 4.088 4.350 -0.337 0.000 0.356 17 T C 0.303 174.812 174.700 -0.318 0.000 1.204 17 T CA -0.061 61.873 62.100 -0.276 0.000 0.990 17 T CB 0.736 69.559 68.868 -0.075 0.000 1.628 17 T HN -0.198 8.012 8.240 -0.051 0.000 0.550 18 Q N -2.571 117.182 119.800 -0.078 0.000 2.226 18 Q HA -0.256 4.179 4.340 0.158 0.000 0.204 18 Q C 0.617 176.724 176.000 0.178 0.000 0.975 18 Q CA 1.739 57.590 55.803 0.080 0.000 0.866 18 Q CB 0.204 28.971 28.738 0.047 0.000 0.915 18 Q HN 0.113 8.347 8.270 -0.061 0.000 0.440 19 G N -1.812 107.068 108.800 0.134 0.000 5.312 19 G HA2 0.090 4.238 3.960 0.313 0.000 0.204 19 G HA3 0.090 4.120 3.960 0.116 0.000 0.204 19 G C -1.136 173.832 174.900 0.114 0.000 1.097 19 G CA 0.288 45.492 45.100 0.174 0.000 0.621 19 G HN -0.544 7.764 8.290 0.074 0.027 0.290 20 E N -0.158 120.118 120.200 0.126 0.000 2.333 20 E HA -0.239 4.201 4.350 0.150 0.000 0.198 20 E C -0.174 176.390 176.600 -0.060 0.000 1.007 20 E CA 2.668 59.162 56.400 0.157 0.000 0.845 20 E CB 0.231 30.099 29.700 0.280 0.000 0.766 20 E HN -0.283 8.158 8.360 0.135 0.000 0.507 21 L N -9.324 111.843 121.223 -0.093 0.000 2.717 21 L HA 0.157 4.000 4.340 -0.827 0.000 0.239 21 L C 0.895 177.693 176.870 -0.120 0.000 1.086 21 L CA 1.615 56.251 54.840 -0.341 0.000 0.897 21 L CB 0.424 42.337 42.059 -0.243 0.000 1.214 21 L HN -0.571 7.650 8.230 0.079 0.057 0.508 22 M N 1.448 121.119 119.600 0.118 0.000 2.059 22 M HA -0.342 4.315 4.480 0.294 0.000 0.259 22 M C 0.062 176.369 176.300 0.010 0.000 1.072 22 M CA 3.886 59.287 55.300 0.170 0.000 1.117 22 M CB 0.174 32.849 32.600 0.125 0.000 1.320 22 M HN -0.316 7.974 8.290 0.176 0.105 0.408 23 K N -3.499 116.890 120.400 -0.018 0.000 2.630 23 K HA -0.144 4.156 4.320 -0.032 0.000 0.204 23 K C 0.102 176.654 176.600 -0.080 0.000 1.024 23 K CA 1.149 57.413 56.287 -0.038 0.000 1.157 23 K CB -1.050 31.438 32.500 -0.019 0.000 0.899 23 K HN -0.462 7.789 8.250 0.003 0.000 0.501 24 L N -3.602 117.535 121.223 -0.143 0.000 2.586 24 L HA 0.252 4.494 4.340 -0.163 0.000 0.204 24 L C 1.466 178.219 176.870 -0.195 0.000 1.053 24 L CA 0.177 54.883 54.840 -0.223 0.000 0.856 24 L CB 2.125 43.885 42.059 -0.499 0.000 1.192 24 L HN -0.661 7.248 8.230 -0.128 0.244 0.484 25 I N -1.324 119.141 120.570 -0.175 0.000 2.118 25 I HA -0.616 3.442 4.170 -0.186 0.000 0.241 25 I C 1.527 177.584 176.117 -0.100 0.000 1.070 25 I CA 4.816 66.033 61.300 -0.138 0.000 1.327 25 I CB -0.813 37.144 38.000 -0.071 0.000 1.034 25 I HN 0.113 8.222 8.210 -0.168 0.000 0.405 26 K N -1.721 118.643 120.400 -0.059 0.000 2.243 26 K HA -0.217 4.090 4.320 -0.021 0.000 0.201 26 K C 2.256 178.834 176.600 -0.038 0.000 1.051 26 K CA 2.787 59.054 56.287 -0.033 0.000 0.970 26 K CB -0.801 31.689 32.500 -0.016 0.000 0.755 26 K HN -0.483 7.736 8.250 -0.051 0.000 0.465 27 E N 0.213 120.381 120.200 -0.053 0.000 2.107 27 E HA -0.200 4.134 4.350 -0.027 0.000 0.191 27 E C 1.359 177.929 176.600 -0.050 0.000 0.982 27 E CA 2.587 58.961 56.400 -0.044 0.000 0.809 27 E CB 0.073 29.746 29.700 -0.046 0.000 0.756 27 E HN -0.182 8.034 8.360 -0.066 0.104 0.459 28 I N -5.972 114.545 120.570 -0.088 0.000 2.585 28 I HA -0.027 4.105 4.170 -0.062 0.000 0.254 28 I C 1.920 177.968 176.117 -0.116 0.000 1.129 28 I CA 2.582 63.820 61.300 -0.104 0.000 1.455 28 I CB 0.641 38.549 38.000 -0.154 0.000 1.111 28 I HN 0.097 8.124 8.210 -0.112 0.116 0.433 29 V N 1.957 121.789 119.914 -0.137 0.000 2.358 29 V HA -0.408 3.646 4.120 -0.110 0.000 0.246 29 V C 2.245 178.380 176.094 0.068 0.000 1.047 29 V CA 3.882 66.152 62.300 -0.050 0.000 1.035 29 V CB -0.715 31.106 31.823 -0.003 0.000 0.658 29 V HN -0.223 7.883 8.190 -0.140 0.000 0.452 30 E N -3.256 116.960 120.200 0.027 0.000 2.478 30 E HA -0.166 4.215 4.350 0.052 0.000 0.198 30 E C 0.086 176.706 176.600 0.033 0.000 1.046 30 E CA 1.497 57.918 56.400 0.035 0.000 0.870 30 E CB -0.509 29.201 29.700 0.016 0.000 0.818 30 E HN -0.315 7.929 8.360 -0.004 0.113 0.527 31 N N -3.150 115.567 118.700 0.028 0.000 2.184 31 N HA 0.054 4.810 4.740 0.026 0.000 0.206 31 N C -0.567 174.972 175.510 0.048 0.000 1.151 31 N CA 0.570 53.636 53.050 0.027 0.000 0.878 31 N CB 1.194 39.687 38.487 0.010 0.000 1.014 31 N HN -0.502 7.672 8.380 0.016 0.216 0.512 32 E N 0.037 120.290 120.200 0.087 0.000 3.522 32 E HA 0.143 4.553 4.350 0.100 0.000 0.375 32 E C -0.844 175.830 176.600 0.123 0.000 0.507 32 E CA -0.019 56.462 56.400 0.135 0.000 1.936 32 E CB 1.352 31.212 29.700 0.267 0.000 2.246 32 E HN -0.636 7.609 8.360 0.096 0.172 0.492 33 D N 1.125 121.619 120.400 0.156 0.000 2.454 33 D HA 0.262 4.930 4.640 0.047 0.000 0.225 33 D C 0.550 176.881 176.300 0.052 0.000 1.081 33 D CA -0.470 53.568 54.000 0.062 0.000 0.864 33 D CB -0.245 40.552 40.800 -0.006 0.000 1.040 33 D HN 0.156 8.692 8.370 0.277 0.000 0.517 34 K N 3.000 123.427 120.400 0.045 0.000 2.097 34 K HA -0.372 3.980 4.320 0.053 0.000 0.206 34 K C 0.482 177.089 176.600 0.012 0.000 1.049 34 K CA 3.274 59.582 56.287 0.036 0.000 0.933 34 K CB 0.140 32.657 32.500 0.028 0.000 0.717 34 K HN 0.178 8.453 8.250 0.042 0.000 0.442 35 R N -5.812 114.687 120.500 -0.001 0.000 2.307 35 R HA -0.060 4.274 4.340 -0.010 0.000 0.199 35 R C -0.230 176.048 176.300 -0.037 0.000 1.000 35 R CA 0.267 56.358 56.100 -0.014 0.000 1.023 35 R CB -0.762 29.530 30.300 -0.013 0.000 0.908 35 R HN 0.076 8.336 8.270 0.003 0.012 0.473 36 K N -0.494 119.871 120.400 -0.058 0.000 2.752 36 K HA 0.398 4.655 4.320 -0.105 0.000 0.199 36 K C -2.604 173.878 176.600 -0.196 0.000 1.069 36 K CA -2.710 53.502 56.287 -0.125 0.000 1.033 36 K CB 0.987 33.393 32.500 -0.156 0.000 1.229 36 K HN -0.489 7.519 8.250 -0.038 0.219 0.572 37 P HA 0.010 4.478 4.420 0.080 0.000 0.274 37 P C -0.822 176.399 177.300 -0.133 0.000 1.231 37 P CA -0.675 62.405 63.100 -0.033 0.000 0.790 37 P CB 0.741 32.458 31.700 0.028 0.000 0.951 38 Y N 0.038 120.339 120.300 0.001 0.000 2.344 38 Y HA 0.093 4.644 4.550 0.002 0.000 0.330 38 Y C -0.443 175.458 175.900 0.001 0.000 1.330 38 Y CA -1.119 56.982 58.100 0.001 0.000 1.479 38 Y CB 1.501 39.961 38.460 0.000 0.000 1.428 38 Y HN -0.105 8.501 8.280 0.545 0.000 0.544 39 S N -0.821 114.984 115.700 0.175 0.000 2.532 39 S HA 0.307 4.825 4.470 0.080 0.000 0.299 39 S C 0.669 175.318 174.600 0.082 0.000 1.105 39 S CA -1.547 56.709 58.200 0.093 0.000 1.018 39 S CB 2.590 65.822 63.200 0.052 0.000 1.021 39 S HN -0.151 8.293 8.310 0.222 0.000 0.483 40 D N 4.517 124.950 120.400 0.055 0.000 2.565 40 D HA -0.572 4.084 4.640 0.027 0.000 0.189 40 D C 1.332 177.650 176.300 0.030 0.000 1.052 40 D CA 3.680 57.700 54.000 0.033 0.000 0.889 40 D CB -1.294 39.520 40.800 0.023 0.000 0.911 40 D HN 0.667 9.069 8.370 0.052 0.000 0.464 41 Q N -0.567 119.253 119.800 0.034 0.000 2.046 41 Q HA -0.261 4.092 4.340 0.021 0.000 0.200 41 Q C 2.611 178.639 176.000 0.047 0.000 0.975 41 Q CA 2.684 58.506 55.803 0.032 0.000 0.836 41 Q CB -0.511 28.244 28.738 0.028 0.000 0.896 41 Q HN 0.185 8.464 8.270 0.036 0.012 0.428 42 E N -0.095 120.150 120.200 0.075 0.000 2.051 42 E HA -0.264 4.141 4.350 0.091 0.000 0.192 42 E C 2.502 179.169 176.600 0.112 0.000 0.991 42 E CA 3.177 59.646 56.400 0.115 0.000 0.799 42 E CB -0.539 29.265 29.700 0.174 0.000 0.748 42 E HN 0.152 8.480 8.360 0.075 0.077 0.449 43 I N -1.880 118.747 120.570 0.094 0.000 2.208 43 I HA -0.485 3.639 4.170 -0.077 0.000 0.245 43 I C 1.842 177.949 176.117 -0.017 0.000 1.097 43 I CA 3.455 64.749 61.300 -0.010 0.000 1.363 43 I CB -0.776 37.202 38.000 -0.038 0.000 1.051 43 I HN -0.105 8.066 8.210 0.118 0.110 0.413 44 A N -1.117 121.705 122.820 0.003 0.000 1.969 44 A HA -0.370 3.943 4.320 -0.012 0.000 0.218 44 A C 1.812 179.412 177.584 0.026 0.000 1.169 44 A CA 3.016 55.054 52.037 0.003 0.000 0.635 44 A CB -0.666 18.333 19.000 -0.002 0.000 0.810 44 A HN 0.091 8.243 8.150 0.016 0.008 0.445 45 N N -0.848 117.873 118.700 0.035 0.000 2.080 45 N HA -0.245 4.516 4.740 0.036 0.000 0.189 45 N C 2.053 177.592 175.510 0.049 0.000 1.036 45 N CA 2.647 55.722 53.050 0.042 0.000 0.846 45 N CB -0.012 38.504 38.487 0.048 0.000 1.015 45 N HN -0.454 7.824 8.380 0.039 0.125 0.423 46 I N -0.774 119.827 120.570 0.050 0.000 2.315 46 I HA -0.410 3.792 4.170 0.054 0.000 0.248 46 I C 2.542 178.707 176.117 0.080 0.000 1.117 46 I CA 3.830 65.161 61.300 0.051 0.000 1.404 46 I CB 0.019 38.034 38.000 0.024 0.000 1.071 46 I HN -0.062 8.178 8.210 0.050 0.000 0.419 47 L N -0.624 120.654 121.223 0.091 0.000 2.131 47 L HA -0.342 4.223 4.340 0.374 0.000 0.210 47 L C 1.159 178.186 176.870 0.261 0.000 1.092 47 L CA 3.015 57.998 54.840 0.238 0.000 0.759 47 L CB -1.051 41.071 42.059 0.105 0.000 0.903 47 L HN 0.099 8.344 8.230 0.043 0.011 0.435 48 K N -2.956 117.518 120.400 0.123 0.000 2.432 48 K HA -0.209 4.255 4.320 0.078 -0.097 0.196 48 K C 1.510 178.130 176.600 0.032 0.000 1.038 48 K CA 2.314 58.644 56.287 0.071 0.000 0.986 48 K CB -0.431 32.095 32.500 0.044 0.000 0.782 48 K HN -0.508 7.662 8.250 0.090 0.134 0.485 49 E N -1.928 118.297 120.200 0.043 0.000 2.385 49 E HA -0.112 4.240 4.350 0.003 0.000 0.194 49 E C 0.777 177.367 176.600 -0.016 0.000 1.013 49 E CA 1.394 57.802 56.400 0.015 0.000 0.866 49 E CB 0.178 29.895 29.700 0.028 0.000 0.832 49 E HN -0.255 7.949 8.360 0.072 0.199 0.500 50 K N -1.843 118.544 120.400 -0.022 0.000 2.054 50 K HA 0.050 4.319 4.320 -0.085 0.000 0.207 50 K C 1.000 177.420 176.600 -0.302 0.000 1.031 50 K CA 0.293 56.504 56.287 -0.127 0.000 0.952 50 K CB 1.067 33.528 32.500 -0.065 0.000 0.775 50 K HN -0.681 7.453 8.250 0.048 0.145 0.447 51 G N -2.789 105.689 108.800 -0.536 0.000 4.806 51 G HA2 0.051 3.841 3.960 -0.284 0.000 0.222 51 G HA3 0.051 3.685 3.960 -0.543 0.000 0.222 51 G C -1.101 173.421 174.900 -0.630 0.000 0.789 51 G CA 0.570 45.355 45.100 -0.526 0.000 1.154 51 G HN -0.588 7.363 8.290 -0.565 0.000 0.693 52 F N -2.526 117.412 119.950 -0.020 0.000 2.720 52 F HA 0.368 4.884 4.527 -0.018 0.000 0.301 52 F C -0.690 175.094 175.800 -0.026 0.000 1.103 52 F CA -1.078 56.908 58.000 -0.023 0.000 1.291 52 F CB 1.542 40.525 39.000 -0.028 0.000 1.086 52 F HN -0.547 7.640 8.300 -0.187 0.000 0.592 53 K N -3.323 117.137 120.400 0.100 0.000 3.529 53 K HA -0.449 3.899 4.320 0.048 0.000 0.269 53 K C -1.080 175.553 176.600 0.055 0.000 0.818 53 K CA 0.460 56.779 56.287 0.054 0.000 0.606 53 K CB -2.761 29.747 32.500 0.014 0.000 1.633 53 K HN -0.336 7.944 8.250 0.051 0.000 0.454 54 V N -1.716 118.240 119.914 0.071 0.000 2.509 54 V HA -0.004 4.116 4.120 -0.000 0.000 0.284 54 V C -0.589 175.494 176.094 -0.018 0.000 1.047 54 V CA -1.724 60.581 62.300 0.008 0.000 0.952 54 V CB 1.118 32.922 31.823 -0.031 0.000 0.988 54 V HN -0.567 7.681 8.190 0.121 0.015 0.469 55 A N 7.074 129.870 122.820 -0.039 0.000 2.351 55 A HA 0.187 4.496 4.320 -0.017 0.000 0.257 55 A C 0.643 178.198 177.584 -0.048 0.000 1.087 55 A CA -0.439 51.578 52.037 -0.034 0.000 0.798 55 A CB 1.159 20.140 19.000 -0.032 0.000 1.033 55 A HN 0.298 8.419 8.150 -0.048 0.000 0.488 56 R N 2.087 122.571 120.500 -0.028 0.000 2.193 56 R HA -0.306 4.018 4.340 -0.027 0.000 0.229 56 R C 1.915 178.197 176.300 -0.030 0.000 1.110 56 R CA 2.837 58.923 56.100 -0.024 0.000 0.988 56 R CB -0.173 30.123 30.300 -0.006 0.000 0.871 56 R HN 0.540 8.800 8.270 -0.016 0.000 0.458 57 R N -3.527 116.953 120.500 -0.033 0.000 2.092 57 R HA -0.254 4.078 4.340 -0.014 0.000 0.231 57 R C 1.997 178.269 176.300 -0.047 0.000 1.119 57 R CA 3.885 59.968 56.100 -0.028 0.000 0.970 57 R CB -0.322 29.964 30.300 -0.025 0.000 0.864 57 R HN 0.245 8.451 8.270 -0.032 0.045 0.440 58 T N 2.194 116.685 114.554 -0.105 0.000 2.894 58 T HA -0.171 4.098 4.350 -0.135 0.000 0.258 58 T C 1.641 176.182 174.700 -0.263 0.000 1.043 58 T CA 3.951 65.923 62.100 -0.214 0.000 1.141 58 T CB -0.010 68.658 68.868 -0.333 0.000 0.873 58 T HN -0.602 7.481 8.240 -0.103 0.095 0.449 59 V N 2.290 122.085 119.914 -0.197 0.000 2.490 59 V HA -0.358 3.647 4.120 -0.193 0.000 0.250 59 V C 1.042 177.131 176.094 -0.009 0.000 1.061 59 V CA 3.027 65.251 62.300 -0.128 0.000 1.064 59 V CB -0.705 31.064 31.823 -0.089 0.000 0.670 59 V HN -0.021 8.072 8.190 -0.161 0.000 0.461 60 A N -1.474 121.345 122.820 -0.001 0.000 1.897 60 A HA -0.259 4.081 4.320 0.033 0.000 0.215 60 A C 2.022 179.646 177.584 0.067 0.000 1.181 60 A CA 3.198 55.254 52.037 0.030 0.000 0.620 60 A CB -0.533 18.478 19.000 0.018 0.000 0.821 60 A HN -0.099 8.019 8.150 -0.027 0.017 0.443 61 K N -1.603 118.851 120.400 0.090 0.000 2.097 61 K HA -0.249 4.125 4.320 0.089 0.000 0.205 61 K C 2.575 179.314 176.600 0.233 0.000 1.050 61 K CA 2.890 59.262 56.287 0.142 0.000 0.938 61 K CB -0.034 32.558 32.500 0.154 0.000 0.718 61 K HN -0.771 7.430 8.250 0.055 0.082 0.442 62 Y N -0.609 119.678 120.300 -0.022 0.000 2.109 62 Y HA -0.248 4.287 4.550 -0.024 0.000 0.285 62 Y C 1.845 177.731 175.900 -0.023 0.000 1.131 62 Y CA 1.372 59.457 58.100 -0.025 0.000 1.121 62 Y CB -0.410 38.031 38.460 -0.033 0.000 0.987 62 Y HN 0.087 8.574 8.280 0.367 0.013 0.495 63 R N -2.926 117.668 120.500 0.157 0.000 2.204 63 R HA -0.531 3.843 4.340 0.056 0.000 0.253 63 R C 1.560 177.884 176.300 0.039 0.000 1.172 63 R CA 3.784 59.926 56.100 0.070 0.000 0.994 63 R CB -1.025 29.307 30.300 0.054 0.000 0.874 63 R HN -0.164 8.214 8.270 0.180 0.000 0.462 64 E N -1.315 118.911 120.200 0.044 0.000 2.170 64 E HA -0.061 4.517 4.350 0.015 -0.220 0.191 64 E C 1.615 178.211 176.600 -0.006 0.000 0.981 64 E CA 1.450 57.862 56.400 0.019 0.000 0.830 64 E CB 0.273 29.988 29.700 0.026 0.000 0.775 64 E HN -0.505 7.758 8.360 0.073 0.141 0.470 65 M N -1.614 117.970 119.600 -0.026 0.000 2.156 65 M HA -0.255 4.187 4.480 -0.063 0.000 0.264 65 M C 1.486 177.732 176.300 -0.089 0.000 1.067 65 M CA 2.674 57.924 55.300 -0.084 0.000 1.131 65 M CB 0.062 32.551 32.600 -0.184 0.000 1.368 65 M HN -0.171 7.982 8.290 -0.000 0.138 0.416 66 L N -1.666 119.508 121.223 -0.082 0.000 1.994 66 L HA -0.240 4.048 4.340 -0.086 0.000 0.208 66 L C 1.333 178.180 176.870 -0.039 0.000 1.071 66 L CA 2.037 56.838 54.840 -0.066 0.000 0.745 66 L CB 0.741 42.774 42.059 -0.043 0.000 0.892 66 L HN -0.004 8.185 8.230 -0.069 0.000 0.431 67 G N -5.154 103.632 108.800 -0.023 0.000 3.442 67 G HA2 -0.123 3.828 3.960 -0.015 0.000 0.224 67 G HA3 -0.123 3.828 3.960 -0.016 0.000 0.224 67 G C -2.128 172.770 174.900 -0.004 0.000 0.988 67 G CA -0.075 45.016 45.100 -0.015 0.000 1.133 67 G HN -0.811 7.469 8.290 -0.017 0.000 0.659 68 I N -0.408 120.163 120.570 0.002 0.000 2.498 68 I HA 0.463 4.639 4.170 0.009 0.000 0.290 68 I C -2.162 173.963 176.117 0.014 0.000 1.032 68 I CA -3.769 57.537 61.300 0.010 0.000 1.073 68 I CB 2.705 40.714 38.000 0.016 0.000 1.251 68 I HN -0.058 8.152 8.210 0.001 0.000 0.426 69 P HA -0.050 4.377 4.420 0.012 0.000 0.217 69 P C -0.755 176.557 177.300 0.019 0.000 1.154 69 P CA 2.651 65.759 63.100 0.013 0.000 0.841 69 P CB 0.573 32.279 31.700 0.010 0.000 0.788 70 S N -6.201 109.512 115.700 0.022 0.000 2.708 70 S HA -0.063 4.426 4.470 0.031 0.000 0.214 70 S C -0.919 173.702 174.600 0.035 0.000 0.820 70 S CA -0.067 58.150 58.200 0.027 0.000 1.439 70 S CB -0.726 62.487 63.200 0.022 0.000 1.275 70 S HN -0.217 8.106 8.310 0.021 0.000 0.588 71 S N -0.148 115.573 115.700 0.035 0.000 2.868 71 S HA -0.391 4.102 4.470 0.040 0.000 0.270 71 S C 0.653 175.274 174.600 0.034 0.000 1.300 71 S CA 2.808 61.035 58.200 0.044 0.000 1.362 71 S CB -0.820 62.425 63.200 0.075 0.000 1.685 71 S HN 0.331 8.658 8.310 0.029 0.000 0.682 72 R N 1.023 121.537 120.500 0.024 0.000 2.112 72 R HA -0.242 4.103 4.340 0.008 0.000 0.216 72 R C 1.087 177.392 176.300 0.009 0.000 1.080 72 R CA 2.916 59.023 56.100 0.012 0.000 0.996 72 R CB 0.227 30.532 30.300 0.008 0.000 0.902 72 R HN -0.516 7.610 8.270 0.024 0.159 0.449 73 E N -0.820 119.387 120.200 0.010 0.000 2.106 73 E HA -0.237 4.116 4.350 0.005 0.000 0.192 73 E C 1.934 178.539 176.600 0.008 0.000 0.984 73 E CA 2.698 59.103 56.400 0.007 0.000 0.806 73 E CB -0.794 28.911 29.700 0.007 0.000 0.750 73 E HN -0.375 7.993 8.360 0.013 0.000 0.458 74 R N -3.070 117.437 120.500 0.012 0.000 2.096 74 R HA -0.259 4.087 4.340 0.009 0.000 0.235 74 R C 1.468 177.774 176.300 0.010 0.000 1.127 74 R CA 2.511 58.618 56.100 0.012 0.000 0.968 74 R CB -0.281 30.029 30.300 0.017 0.000 0.861 74 R HN -0.182 8.096 8.270 0.015 0.000 0.440 75 R N -1.241 119.265 120.500 0.010 0.000 2.066 75 R HA -0.192 4.153 4.340 0.008 0.000 0.232 75 R C 0.895 177.196 176.300 0.001 0.000 1.131 75 R CA 2.276 58.379 56.100 0.006 0.000 0.955 75 R CB 0.437 30.737 30.300 0.000 0.000 0.851 75 R HN -0.633 7.635 8.270 0.012 0.009 0.432 76 I N 0.000 120.570 120.570 0.001 0.000 2.984 76 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 76 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 76 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 76 I HN 0.000 8.211 8.210 0.002 0.000 0.494