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 1y74_11_A DATA FIRST_RESID 17 DATA SEQUENCE LGLERDVSRA VELLERLQRS GELPPQKLQA LQRVLQSRFC SAIREVYEQL DATA SEQUENCE YDTLDIT 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 17 L HA 0.000 4.209 4.340 -0.218 0.000 0.249 17 L C 0.000 176.786 176.870 -0.140 0.000 1.165 17 L CA 0.000 54.663 54.840 -0.295 0.000 0.813 17 L CB 0.000 41.828 42.059 -0.386 0.000 0.961 18 G N 0.847 109.572 108.800 -0.125 0.000 2.160 18 G HA2 -0.323 3.596 3.960 -0.069 0.000 0.244 18 G HA3 -0.323 3.600 3.960 -0.062 0.000 0.244 18 G C 0.298 175.149 174.900 -0.082 0.000 1.022 18 G CA 0.568 45.620 45.100 -0.080 0.000 0.741 18 G HN -0.292 7.909 8.290 -0.148 0.000 0.508 19 L N -0.712 120.449 121.223 -0.104 0.000 2.109 19 L HA -0.321 3.952 4.340 -0.112 0.000 0.207 19 L C 1.049 177.874 176.870 -0.075 0.000 1.086 19 L CA 2.317 57.092 54.840 -0.108 0.000 0.760 19 L CB 0.076 42.049 42.059 -0.144 0.000 0.910 19 L HN -0.011 8.121 8.230 -0.122 0.025 0.437 20 E N -1.728 118.435 120.200 -0.062 0.000 2.150 20 E HA -0.377 3.950 4.350 -0.038 0.000 0.193 20 E C 2.201 178.779 176.600 -0.037 0.000 0.985 20 E CA 3.158 59.532 56.400 -0.042 0.000 0.814 20 E CB -0.803 28.876 29.700 -0.035 0.000 0.752 20 E HN -0.114 8.205 8.360 -0.068 0.000 0.466 21 R N -1.842 118.634 120.500 -0.040 0.000 2.093 21 R HA -0.217 4.107 4.340 -0.026 0.000 0.224 21 R C 1.752 178.033 176.300 -0.032 0.000 1.101 21 R CA 2.771 58.852 56.100 -0.032 0.000 0.979 21 R CB -0.307 29.974 30.300 -0.031 0.000 0.877 21 R HN -0.295 7.845 8.270 -0.048 0.102 0.441 22 D N 0.317 120.692 120.400 -0.041 0.000 2.103 22 D HA -0.148 4.473 4.640 -0.032 0.000 0.199 22 D C 2.451 178.729 176.300 -0.037 0.000 0.978 22 D CA 3.442 57.419 54.000 -0.040 0.000 0.829 22 D CB -0.264 40.506 40.800 -0.050 0.000 0.981 22 D HN -0.136 8.026 8.370 -0.049 0.179 0.464 23 V N -0.583 119.305 119.914 -0.043 0.000 2.261 23 V HA -0.395 3.704 4.120 -0.036 0.000 0.246 23 V C 1.934 178.013 176.094 -0.025 0.000 1.047 23 V CA 3.876 66.155 62.300 -0.036 0.000 1.015 23 V CB -0.849 30.951 31.823 -0.038 0.000 0.642 23 V HN 0.436 8.480 8.190 -0.052 0.115 0.446 24 S N -0.315 115.370 115.700 -0.024 0.000 2.419 24 S HA -0.333 4.128 4.470 -0.014 0.000 0.235 24 S C 2.407 176.998 174.600 -0.016 0.000 1.019 24 S CA 3.741 61.931 58.200 -0.017 0.000 0.982 24 S CB -0.396 62.794 63.200 -0.017 0.000 0.789 24 S HN -0.265 8.028 8.310 -0.028 0.000 0.490 25 R N 2.574 123.063 120.500 -0.019 0.000 2.119 25 R HA -0.130 4.201 4.340 -0.014 0.000 0.222 25 R C 1.754 178.044 176.300 -0.016 0.000 1.088 25 R CA 2.289 58.379 56.100 -0.017 0.000 0.984 25 R CB -0.442 29.847 30.300 -0.018 0.000 0.884 25 R HN -0.527 7.588 8.270 -0.023 0.141 0.447 26 A N -0.334 122.475 122.820 -0.019 0.000 1.970 26 A HA -0.096 4.215 4.320 -0.016 0.000 0.216 26 A C 2.225 179.800 177.584 -0.014 0.000 1.170 26 A CA 2.873 54.899 52.037 -0.017 0.000 0.645 26 A CB -0.754 18.233 19.000 -0.021 0.000 0.816 26 A HN 0.420 8.344 8.150 -0.022 0.213 0.447 27 V N -0.905 119.001 119.914 -0.014 0.000 2.307 27 V HA -0.549 3.565 4.120 -0.010 0.000 0.245 27 V C 2.132 178.221 176.094 -0.009 0.000 1.045 27 V CA 4.681 66.975 62.300 -0.010 0.000 1.024 27 V CB -0.560 31.258 31.823 -0.009 0.000 0.651 27 V HN 0.597 8.570 8.190 -0.015 0.208 0.449 28 E N -0.157 120.037 120.200 -0.009 0.000 2.152 28 E HA -0.239 4.107 4.350 -0.007 0.000 0.192 28 E C 2.890 179.485 176.600 -0.008 0.000 0.983 28 E CA 3.020 59.416 56.400 -0.008 0.000 0.818 28 E CB -0.203 29.493 29.700 -0.008 0.000 0.758 28 E HN -0.591 7.763 8.360 -0.011 0.000 0.467 29 L N -0.457 120.760 121.223 -0.009 0.000 2.109 29 L HA -0.280 4.055 4.340 -0.008 0.000 0.207 29 L C 1.985 178.850 176.870 -0.009 0.000 1.086 29 L CA 3.000 57.834 54.840 -0.009 0.000 0.760 29 L CB -0.114 41.939 42.059 -0.010 0.000 0.910 29 L HN -0.084 7.941 8.230 -0.011 0.198 0.437 30 L N -1.534 119.684 121.223 -0.009 0.000 2.109 30 L HA -0.397 3.938 4.340 -0.009 0.000 0.207 30 L C 2.252 179.118 176.870 -0.007 0.000 1.086 30 L CA 3.345 58.179 54.840 -0.009 0.000 0.760 30 L CB -0.386 41.667 42.059 -0.010 0.000 0.910 30 L HN 0.419 8.425 8.230 -0.010 0.218 0.437 31 E N -0.911 119.285 120.200 -0.007 0.000 2.106 31 E HA -0.353 3.994 4.350 -0.006 0.000 0.192 31 E C 2.419 179.016 176.600 -0.005 0.000 0.984 31 E CA 3.475 59.872 56.400 -0.006 0.000 0.806 31 E CB -0.422 29.275 29.700 -0.005 0.000 0.750 31 E HN 0.083 8.252 8.360 -0.007 0.187 0.458 32 R N -0.091 120.406 120.500 -0.006 0.000 2.094 32 R HA -0.322 4.015 4.340 -0.005 0.000 0.239 32 R C 2.756 179.053 176.300 -0.005 0.000 1.137 32 R CA 3.550 59.647 56.100 -0.005 0.000 0.943 32 R CB -0.103 30.194 30.300 -0.006 0.000 0.850 32 R HN 0.234 8.297 8.270 -0.006 0.203 0.433 33 L N -2.411 118.808 121.223 -0.006 0.000 2.093 33 L HA -0.256 4.081 4.340 -0.005 0.000 0.208 33 L C 2.331 179.198 176.870 -0.005 0.000 1.085 33 L CA 2.966 57.802 54.840 -0.006 0.000 0.755 33 L CB -0.231 41.825 42.059 -0.006 0.000 0.904 33 L HN -0.293 7.933 8.230 -0.006 0.000 0.435 34 Q N -1.330 118.467 119.800 -0.006 0.000 2.135 34 Q HA -0.407 3.929 4.340 -0.005 0.000 0.204 34 Q C 2.263 178.260 176.000 -0.004 0.000 0.981 34 Q CA 3.429 59.229 55.803 -0.005 0.000 0.856 34 Q CB -0.234 28.501 28.738 -0.005 0.000 0.902 34 Q HN 0.233 8.321 8.270 -0.006 0.178 0.425 35 R N -2.270 118.228 120.500 -0.004 0.000 2.075 35 R HA -0.245 4.093 4.340 -0.003 0.000 0.232 35 R C 2.583 178.881 176.300 -0.004 0.000 1.126 35 R CA 2.507 58.605 56.100 -0.004 0.000 0.963 35 R CB 0.066 30.364 30.300 -0.004 0.000 0.858 35 R HN 0.062 8.125 8.270 -0.004 0.204 0.435 36 S N -2.388 113.310 115.700 -0.004 0.000 2.368 36 S HA -0.150 4.318 4.470 -0.003 0.000 0.224 36 S C 0.857 175.455 174.600 -0.004 0.000 1.029 36 S CA 1.749 59.947 58.200 -0.004 0.000 0.988 36 S CB 0.670 63.868 63.200 -0.004 0.000 0.838 36 S HN -0.540 7.689 8.310 -0.004 0.079 0.462 37 G N 1.180 109.977 108.800 -0.004 0.000 2.350 37 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.298 37 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.298 37 G C -0.309 174.589 174.900 -0.004 0.000 1.037 37 G CA 0.984 46.082 45.100 -0.004 0.000 1.074 37 G HN 0.238 8.410 8.290 -0.004 0.115 0.511 38 E N -1.588 118.610 120.200 -0.004 0.000 2.244 38 E HA -0.103 4.245 4.350 -0.003 0.000 0.196 38 E C 0.279 176.877 176.600 -0.004 0.000 0.939 38 E CA 0.762 57.160 56.400 -0.004 0.000 0.884 38 E CB 0.847 30.544 29.700 -0.004 0.000 0.850 38 E HN 0.173 8.531 8.360 -0.004 0.000 0.481 39 L N -1.552 119.669 121.223 -0.005 0.000 2.365 39 L HA 0.414 4.751 4.340 -0.005 0.000 0.267 39 L C -1.990 174.877 176.870 -0.005 0.000 1.033 39 L CA -3.052 51.785 54.840 -0.005 0.000 0.802 39 L CB -1.120 40.936 42.059 -0.005 0.000 1.267 39 L HN -0.782 7.445 8.230 -0.005 0.000 0.457 40 P HA 0.074 4.491 4.420 -0.006 0.000 0.253 40 P C -1.125 176.171 177.300 -0.007 0.000 1.170 40 P CA -0.781 62.315 63.100 -0.006 0.000 0.806 40 P CB -0.410 31.286 31.700 -0.006 0.000 0.775 41 P HA -0.191 4.225 4.420 -0.007 0.000 0.229 41 P C 1.309 178.604 177.300 -0.008 0.000 1.160 41 P CA 1.598 64.694 63.100 -0.007 0.000 0.777 41 P CB 0.484 32.181 31.700 -0.006 0.000 0.814 42 Q N -0.521 119.274 119.800 -0.008 0.000 2.020 42 Q HA -0.290 4.044 4.340 -0.009 0.000 0.202 42 Q C 2.658 178.651 176.000 -0.011 0.000 0.982 42 Q CA 4.594 60.391 55.803 -0.009 0.000 0.838 42 Q CB -0.670 28.062 28.738 -0.009 0.000 0.899 42 Q HN 0.459 8.673 8.270 -0.008 0.052 0.423 43 K N -0.270 120.124 120.400 -0.011 0.000 2.057 43 K HA -0.226 4.085 4.320 -0.014 0.000 0.206 43 K C 2.584 179.176 176.600 -0.013 0.000 1.050 43 K CA 2.729 59.008 56.287 -0.013 0.000 0.935 43 K CB -0.556 31.937 32.500 -0.012 0.000 0.715 43 K HN -0.371 7.873 8.250 -0.010 0.000 0.439 44 L N -1.762 119.454 121.223 -0.011 0.000 2.156 44 L HA -0.264 4.068 4.340 -0.012 0.000 0.208 44 L C 2.300 179.163 176.870 -0.012 0.000 1.095 44 L CA 2.936 57.769 54.840 -0.011 0.000 0.770 44 L CB -0.558 41.495 42.059 -0.010 0.000 0.914 44 L HN -0.725 7.499 8.230 -0.010 0.000 0.439 45 Q N -0.840 118.954 119.800 -0.011 0.000 2.167 45 Q HA -0.242 4.093 4.340 -0.009 0.000 0.202 45 Q C 2.576 178.568 176.000 -0.013 0.000 0.970 45 Q CA 2.253 58.050 55.803 -0.011 0.000 0.855 45 Q CB -0.821 27.911 28.738 -0.010 0.000 0.911 45 Q HN 0.519 8.562 8.270 -0.011 0.220 0.438 46 A N 0.192 123.002 122.820 -0.016 0.000 1.898 46 A HA -0.224 4.082 4.320 -0.022 0.000 0.216 46 A C 2.307 179.877 177.584 -0.023 0.000 1.181 46 A CA 2.918 54.942 52.037 -0.021 0.000 0.620 46 A CB -0.740 18.246 19.000 -0.023 0.000 0.819 46 A HN -0.350 7.674 8.150 -0.015 0.117 0.442 47 L N -1.280 119.931 121.223 -0.020 0.000 1.994 47 L HA -0.429 3.896 4.340 -0.024 0.000 0.208 47 L C 1.913 178.774 176.870 -0.016 0.000 1.071 47 L CA 3.089 57.917 54.840 -0.020 0.000 0.745 47 L CB -0.719 41.329 42.059 -0.018 0.000 0.892 47 L HN -0.468 7.677 8.230 -0.018 0.074 0.431 48 Q N -1.633 118.159 119.800 -0.013 0.000 2.112 48 Q HA -0.563 3.772 4.340 -0.009 0.000 0.206 48 Q C 2.364 178.360 176.000 -0.007 0.000 0.987 48 Q CA 3.531 59.328 55.803 -0.009 0.000 0.858 48 Q CB -0.056 28.677 28.738 -0.008 0.000 0.905 48 Q HN 0.069 8.331 8.270 -0.013 0.000 0.420 49 R N -3.394 117.100 120.500 -0.010 0.000 2.189 49 R HA -0.149 4.190 4.340 -0.001 0.000 0.218 49 R C 2.672 178.966 176.300 -0.010 0.000 1.074 49 R CA 1.575 57.670 56.100 -0.008 0.000 0.991 49 R CB -0.365 29.927 30.300 -0.013 0.000 0.883 49 R HN -0.354 7.904 8.270 -0.013 0.004 0.457 50 V N -0.307 119.597 119.914 -0.018 0.000 2.719 50 V HA -0.326 3.771 4.120 -0.039 0.000 0.252 50 V C 0.437 176.532 176.094 0.002 0.000 1.065 50 V CA 3.395 65.680 62.300 -0.024 0.000 1.086 50 V CB 0.013 31.812 31.823 -0.039 0.000 0.700 50 V HN -0.266 7.743 8.190 -0.019 0.169 0.467 51 L N -4.704 116.521 121.223 0.003 0.000 2.316 51 L HA -0.026 4.322 4.340 0.015 0.000 0.207 51 L C 1.539 178.420 176.870 0.018 0.000 1.070 51 L CA 1.070 55.915 54.840 0.008 0.000 0.820 51 L CB -0.137 41.919 42.059 -0.005 0.000 0.992 51 L HN -0.580 7.518 8.230 -0.004 0.129 0.466 52 Q N -3.134 116.675 119.800 0.014 0.000 2.245 52 Q HA -0.237 4.112 4.340 0.015 0.000 0.201 52 Q C 0.507 176.526 176.000 0.031 0.000 0.955 52 Q CA 1.357 57.170 55.803 0.017 0.000 0.870 52 Q CB 0.289 29.033 28.738 0.010 0.000 0.945 52 Q HN -0.176 8.098 8.270 0.008 0.000 0.461 53 S N -0.326 115.398 115.700 0.040 0.000 2.561 53 S HA -0.210 4.290 4.470 0.051 0.000 0.294 53 S C 1.151 175.808 174.600 0.095 0.000 1.294 53 S CA -0.052 58.187 58.200 0.065 0.000 1.055 53 S CB 0.922 64.163 63.200 0.069 0.000 0.819 53 S HN -0.658 7.551 8.310 0.030 0.119 0.503 54 R N 4.526 125.080 120.500 0.091 0.000 2.127 54 R HA -0.277 4.094 4.340 0.052 0.000 0.238 54 R C 1.873 178.237 176.300 0.107 0.000 1.134 54 R CA 2.776 58.922 56.100 0.077 0.000 0.975 54 R CB -0.441 29.892 30.300 0.055 0.000 0.865 54 R HN 0.639 8.957 8.270 0.079 0.000 0.447 55 F N 0.994 120.947 119.950 0.006 0.000 2.043 55 F HA -0.295 4.240 4.527 0.013 0.000 0.297 55 F C 1.375 177.183 175.800 0.013 0.000 1.121 55 F CA 3.853 61.859 58.000 0.010 0.000 1.199 55 F CB -0.030 38.975 39.000 0.009 0.000 0.968 55 F HN -0.529 7.909 8.300 0.276 0.027 0.478 56 C N -2.749 116.803 119.300 0.419 0.000 2.409 56 C HA -0.355 4.313 4.460 0.348 0.000 0.288 56 C C 2.221 177.271 174.990 0.100 0.000 1.395 56 C CA 2.908 62.080 59.018 0.257 0.000 1.792 56 C CB -0.983 26.851 27.740 0.156 0.000 1.847 56 C HN 0.268 8.735 8.230 0.395 0.000 0.534 57 S N 0.805 116.543 115.700 0.064 0.000 2.357 57 S HA -0.320 4.163 4.470 0.022 0.000 0.221 57 S C 1.330 175.926 174.600 -0.008 0.000 1.031 57 S CA 3.617 61.830 58.200 0.021 0.000 0.982 57 S CB -0.480 62.730 63.200 0.017 0.000 0.853 57 S HN -0.583 7.585 8.310 0.091 0.196 0.458 58 A N 2.133 124.918 122.820 -0.059 0.000 1.877 58 A HA -0.268 4.014 4.320 -0.063 0.000 0.216 58 A C 2.291 179.833 177.584 -0.069 0.000 1.186 58 A CA 3.293 55.271 52.037 -0.099 0.000 0.620 58 A CB -0.784 18.093 19.000 -0.206 0.000 0.822 58 A HN -0.380 7.650 8.150 -0.070 0.079 0.443 59 I N -2.729 117.792 120.570 -0.080 0.000 2.208 59 I HA -0.482 3.701 4.170 0.022 0.000 0.245 59 I C 1.984 178.180 176.117 0.132 0.000 1.097 59 I CA 1.930 63.251 61.300 0.035 0.000 1.363 59 I CB -1.831 36.234 38.000 0.108 0.000 1.051 59 I HN -0.316 7.809 8.210 -0.142 0.000 0.413 60 R N 0.090 120.636 120.500 0.077 0.000 2.091 60 R HA -0.468 3.906 4.340 0.058 0.000 0.238 60 R C 2.095 178.448 176.300 0.089 0.000 1.136 60 R CA 3.656 59.794 56.100 0.064 0.000 0.959 60 R CB -0.140 30.168 30.300 0.013 0.000 0.856 60 R HN 0.165 8.275 8.270 0.049 0.189 0.437 61 E N -1.639 118.592 120.200 0.052 0.000 2.204 61 E HA -0.287 4.084 4.350 0.036 0.000 0.195 61 E C 2.167 178.804 176.600 0.062 0.000 0.990 61 E CA 3.111 59.535 56.400 0.041 0.000 0.821 61 E CB -0.462 29.244 29.700 0.011 0.000 0.750 61 E HN 0.008 8.309 8.360 0.031 0.079 0.477 62 V N 0.501 120.464 119.914 0.083 0.000 2.307 62 V HA -0.302 3.961 4.120 0.025 -0.128 0.245 62 V C 2.651 178.796 176.094 0.084 0.000 1.045 62 V CA 2.565 64.903 62.300 0.064 0.000 1.024 62 V CB -0.859 30.994 31.823 0.050 0.000 0.651 62 V HN -0.838 7.251 8.190 0.087 0.153 0.449 63 Y N -0.581 119.741 120.300 0.036 0.000 2.165 63 Y HA -0.552 4.073 4.550 0.125 0.000 0.286 63 Y C 2.536 178.476 175.900 0.066 0.000 1.155 63 Y CA 4.895 63.035 58.100 0.067 0.000 1.164 63 Y CB -0.576 37.895 38.460 0.019 0.000 0.978 63 Y HN -0.547 7.987 8.280 0.423 0.000 0.513 64 E N -1.682 118.605 120.200 0.146 0.000 2.072 64 E HA -0.352 3.986 4.350 -0.019 0.000 0.191 64 E C 2.631 179.291 176.600 0.100 0.000 0.985 64 E CA 3.609 60.044 56.400 0.058 0.000 0.801 64 E CB -0.430 29.282 29.700 0.019 0.000 0.750 64 E HN -0.462 7.992 8.360 0.157 0.000 0.452 65 Q N -0.167 119.681 119.800 0.080 0.000 2.050 65 Q HA -0.294 4.077 4.340 0.052 0.000 0.202 65 Q C 3.161 179.202 176.000 0.068 0.000 0.980 65 Q CA 3.148 58.986 55.803 0.058 0.000 0.840 65 Q CB 0.074 28.831 28.738 0.031 0.000 0.898 65 Q HN 0.175 8.375 8.270 0.076 0.116 0.424 66 L N -0.165 121.099 121.223 0.069 0.000 2.012 66 L HA -0.345 3.994 4.340 -0.002 0.000 0.210 66 L C 2.219 179.135 176.870 0.076 0.000 1.073 66 L CA 3.118 57.979 54.840 0.035 0.000 0.748 66 L CB -0.421 41.618 42.059 -0.034 0.000 0.891 66 L HN 0.721 8.869 8.230 0.067 0.122 0.431 67 Y N -1.677 118.609 120.300 -0.022 0.000 2.081 67 Y HA -0.585 3.958 4.550 -0.011 0.000 0.280 67 Y C 2.475 178.372 175.900 -0.005 0.000 1.163 67 Y CA 3.757 61.854 58.100 -0.005 0.000 1.135 67 Y CB -0.694 37.778 38.460 0.019 0.000 0.970 67 Y HN -0.485 8.039 8.280 0.408 0.000 0.498 68 D N -2.273 118.222 120.400 0.159 0.000 2.117 68 D HA -0.287 4.402 4.640 0.081 0.000 0.197 68 D C 2.590 178.910 176.300 0.034 0.000 0.987 68 D CA 3.548 57.596 54.000 0.080 0.000 0.829 68 D CB -0.036 40.801 40.800 0.063 0.000 0.961 68 D HN -0.680 7.801 8.370 0.186 0.000 0.460 69 T N 2.285 116.853 114.554 0.023 0.000 2.759 69 T HA -0.406 3.943 4.350 -0.002 0.000 0.269 69 T C 2.200 176.885 174.700 -0.024 0.000 1.042 69 T CA 4.537 66.635 62.100 -0.004 0.000 1.140 69 T CB -0.189 68.672 68.868 -0.012 0.000 0.864 69 T HN 0.068 8.143 8.240 0.041 0.190 0.455 70 L N 0.014 121.210 121.223 -0.045 0.000 2.017 70 L HA -0.367 3.930 4.340 -0.073 0.000 0.208 70 L C 1.889 178.730 176.870 -0.048 0.000 1.073 70 L CA 2.790 57.585 54.840 -0.075 0.000 0.745 70 L CB -0.627 41.341 42.059 -0.150 0.000 0.894 70 L HN 0.040 8.126 8.230 -0.039 0.120 0.432 71 D N -1.960 118.423 120.400 -0.027 0.000 2.218 71 D HA -0.197 4.432 4.640 -0.018 0.000 0.204 71 D C 1.535 177.830 176.300 -0.009 0.000 0.976 71 D CA 2.834 56.827 54.000 -0.011 0.000 0.853 71 D CB 0.389 41.196 40.800 0.011 0.000 0.939 71 D HN -0.670 7.609 8.370 -0.018 0.080 0.481 72 I N -1.715 118.850 120.570 -0.009 0.000 2.201 72 I HA -0.191 3.976 4.170 -0.004 0.000 0.233 72 I C 1.361 177.470 176.117 -0.013 0.000 1.067 72 I CA 1.635 62.931 61.300 -0.008 0.000 1.354 72 I CB 0.282 38.278 38.000 -0.006 0.000 1.108 72 I HN -0.499 7.552 8.210 -0.010 0.153 0.411 73 T N 0.000 114.543 114.554 -0.018 0.000 3.816 73 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 73 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 73 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 73 T HN 0.000 8.228 8.240 -0.019 0.000 0.658