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 1pc0_1_A DATA FIRST_RESID 17 DATA SEQUENCE GLMVEVVESP NHSEVGIKGE VVDETQNTLK IMTEKGLKVV AKRGRTFRVW DATA SEQUENCE YKGKIMRIKG D 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 4.126 3.960 0.276 0.000 0.244 17 G C 0.000 175.033 174.900 0.222 0.000 0.946 17 G CA 0.000 45.255 45.100 0.259 0.000 0.502 18 L N 2.214 123.464 121.223 0.045 0.000 2.400 18 L HA -0.016 4.025 4.340 -0.498 0.000 0.262 18 L C -1.316 175.528 176.870 -0.044 0.000 1.309 18 L CA -0.419 54.280 54.840 -0.235 0.000 1.186 18 L CB -1.140 40.731 42.059 -0.313 0.000 1.375 18 L HN -0.097 8.198 8.230 0.108 0.000 0.433 19 M N 3.784 123.441 119.600 0.096 0.000 2.129 19 M HA 0.235 4.803 4.480 0.146 0.000 0.348 19 M C -2.167 174.329 176.300 0.326 0.000 1.116 19 M CA -0.198 55.240 55.300 0.230 0.000 1.022 19 M CB 2.008 34.786 32.600 0.296 0.000 1.599 19 M HN 0.123 8.464 8.290 0.138 0.032 0.449 20 V N 3.552 123.544 119.914 0.131 0.000 3.007 20 V HA 0.492 4.186 4.120 -0.821 -0.066 0.311 20 V C -3.110 172.894 176.094 -0.151 0.000 1.120 20 V CA -3.022 59.115 62.300 -0.272 0.000 0.980 20 V CB 3.953 35.625 31.823 -0.251 0.000 1.033 20 V HN 0.503 8.765 8.190 0.121 0.000 0.429 21 E N 6.003 125.925 120.200 -0.463 0.000 2.133 21 E HA 0.398 4.804 4.350 0.092 0.000 0.274 21 E C -2.206 174.344 176.600 -0.084 0.000 0.930 21 E CA -1.990 54.384 56.400 -0.044 0.000 0.770 21 E CB 2.180 32.005 29.700 0.208 0.000 1.104 21 E HN -0.076 7.633 8.360 -1.085 0.000 0.403 22 V N 6.156 126.065 119.914 -0.008 0.000 2.656 22 V HA 0.159 4.300 4.120 0.035 0.000 0.307 22 V C -1.898 174.215 176.094 0.031 0.000 1.051 22 V CA -1.008 61.301 62.300 0.015 0.000 0.893 22 V CB 3.340 35.158 31.823 -0.008 0.000 0.999 22 V HN 0.239 8.440 8.190 0.018 0.000 0.426 23 V N 1.129 121.075 119.914 0.052 0.000 2.407 23 V HA 0.590 4.732 4.120 0.036 0.000 0.291 23 V C -1.467 174.659 176.094 0.054 0.000 1.018 23 V CA -1.730 60.597 62.300 0.047 0.000 0.842 23 V CB 1.511 33.361 31.823 0.045 0.000 0.996 23 V HN 0.172 8.411 8.190 0.081 0.000 0.426 24 E N 6.598 126.816 120.200 0.031 0.000 2.460 24 E HA 0.391 4.763 4.350 0.036 0.000 0.277 24 E C -2.033 174.575 176.600 0.014 0.000 1.010 24 E CA -1.798 54.614 56.400 0.020 0.000 0.838 24 E CB 4.730 34.421 29.700 -0.014 0.000 1.448 24 E HN 0.074 8.448 8.360 0.024 0.000 0.462 25 S N -2.841 112.863 115.700 0.006 0.000 2.912 25 S HA -0.187 4.281 4.470 -0.004 0.000 0.857 25 S C -2.482 172.126 174.600 0.013 0.000 0.919 25 S CA 0.118 58.320 58.200 0.003 0.000 1.424 25 S CB -0.600 62.600 63.200 -0.000 0.000 1.019 25 S HN 0.174 8.486 8.310 0.003 0.000 0.231 26 P HA -0.141 4.292 4.420 0.021 0.000 0.245 26 P C -1.541 175.761 177.300 0.003 0.000 1.347 26 P CA 0.866 63.971 63.100 0.010 0.000 1.314 26 P CB -0.562 31.138 31.700 0.000 0.000 1.679 27 N N -0.534 118.182 118.700 0.025 0.000 4.104 27 N HA -0.033 4.679 4.740 -0.047 0.000 0.214 27 N C 0.261 175.837 175.510 0.110 0.000 1.270 27 N CA -0.169 52.886 53.050 0.008 0.000 0.894 27 N CB 1.128 39.602 38.487 -0.022 0.000 1.495 27 N HN -0.423 7.971 8.380 0.047 0.015 0.506 28 H N 1.119 120.193 119.070 0.006 0.000 2.489 28 H HA -0.166 4.395 4.556 0.008 0.000 0.295 28 H C -0.255 175.079 175.328 0.009 0.000 1.082 28 H CA 1.805 57.857 56.048 0.007 0.000 1.295 28 H CB 0.412 30.178 29.762 0.007 0.000 1.380 28 H HN 0.402 8.621 8.280 -0.101 0.000 0.548 29 S N -3.647 112.127 115.700 0.124 0.000 2.653 29 S HA 0.132 4.641 4.470 0.065 0.000 0.155 29 S C -0.827 173.798 174.600 0.042 0.000 0.868 29 S CA 0.122 58.365 58.200 0.072 0.000 0.958 29 S CB -0.217 63.026 63.200 0.071 0.000 1.694 29 S HN -0.385 7.938 8.310 0.096 0.045 0.550 30 E N 3.512 123.730 120.200 0.030 0.000 2.001 30 E HA -0.154 4.201 4.350 0.007 0.000 0.193 30 E C -0.417 176.190 176.600 0.012 0.000 0.994 30 E CA 2.751 59.158 56.400 0.012 0.000 0.815 30 E CB 0.601 30.303 29.700 0.003 0.000 0.770 30 E HN -0.149 8.233 8.360 0.036 0.000 0.453 31 V N -1.133 118.788 119.914 0.012 0.000 2.250 31 V HA 0.203 4.328 4.120 0.009 0.000 0.268 31 V C -1.626 174.477 176.094 0.014 0.000 1.043 31 V CA -1.016 61.289 62.300 0.008 0.000 0.814 31 V CB -1.111 30.711 31.823 -0.002 0.000 1.072 31 V HN -0.614 7.584 8.190 0.013 0.000 0.451 32 G N 5.519 114.332 108.800 0.022 0.000 2.702 32 G HA2 0.621 4.866 3.960 0.026 0.000 0.295 32 G HA3 0.621 4.602 3.960 0.034 0.000 0.295 32 G C -2.106 172.814 174.900 0.032 0.000 1.446 32 G CA -0.234 44.883 45.100 0.029 0.000 0.983 32 G HN -0.296 8.007 8.290 0.022 0.000 0.520 33 I N 1.735 122.326 120.570 0.034 0.000 3.395 33 I HA 0.263 4.461 4.170 0.048 0.000 0.318 33 I C -2.043 174.109 176.117 0.058 0.000 1.262 33 I CA -1.778 59.547 61.300 0.043 0.000 0.910 33 I CB 4.657 42.676 38.000 0.032 0.000 1.329 33 I HN 0.175 8.403 8.210 0.030 0.000 0.485 34 K N 0.759 121.201 120.400 0.070 0.000 2.349 34 K HA -0.077 4.326 4.320 0.139 0.000 0.288 34 K C -0.513 176.131 176.600 0.073 0.000 1.058 34 K CA 0.852 57.200 56.287 0.101 0.000 0.953 34 K CB 0.192 32.752 32.500 0.099 0.000 0.997 34 K HN 0.183 8.468 8.250 0.059 0.000 0.477 35 G N 4.536 113.380 108.800 0.074 0.000 2.766 35 G HA2 0.651 4.607 3.960 0.035 0.000 0.288 35 G HA3 0.651 4.792 3.960 0.015 -0.172 0.288 35 G C -2.532 172.388 174.900 0.034 0.000 1.408 35 G CA -0.555 44.567 45.100 0.038 0.000 0.852 35 G HN 0.185 8.532 8.290 0.096 0.000 0.487 36 E N -1.977 118.228 120.200 0.007 0.000 2.202 36 E HA 0.605 4.961 4.350 0.010 0.000 0.272 36 E C -1.570 175.003 176.600 -0.046 0.000 0.951 36 E CA -1.061 55.335 56.400 -0.006 0.000 0.813 36 E CB 3.568 33.268 29.700 0.001 0.000 1.151 36 E HN -0.282 8.078 8.360 -0.000 0.000 0.398 37 V N 1.754 121.624 119.914 -0.073 0.000 2.628 37 V HA 0.692 4.894 4.120 -0.106 -0.145 0.306 37 V C -1.553 174.478 176.094 -0.106 0.000 1.045 37 V CA -2.332 59.901 62.300 -0.111 0.000 0.905 37 V CB 2.898 34.628 31.823 -0.155 0.000 0.997 37 V HN -0.253 7.897 8.190 -0.068 0.000 0.436 38 V N 6.497 126.354 119.914 -0.096 0.000 2.709 38 V HA 0.289 4.374 4.120 -0.058 0.000 0.308 38 V C -1.451 174.601 176.094 -0.069 0.000 1.062 38 V CA -1.445 60.814 62.300 -0.068 0.000 0.901 38 V CB 3.280 35.075 31.823 -0.047 0.000 1.003 38 V HN 0.476 8.601 8.190 -0.108 0.000 0.425 39 D N 2.410 122.786 120.400 -0.040 0.000 3.293 39 D HA -0.339 4.301 4.640 0.001 0.000 0.252 39 D C -0.352 175.930 176.300 -0.031 0.000 1.073 39 D CA 1.154 55.139 54.000 -0.025 0.000 0.957 39 D CB -0.626 40.153 40.800 -0.035 0.000 0.987 39 D HN 0.483 8.839 8.370 -0.023 0.000 0.422 40 E N -0.446 119.749 120.200 -0.008 0.000 2.102 40 E HA -0.152 4.183 4.350 -0.025 0.000 0.190 40 E C -0.356 176.276 176.600 0.054 0.000 0.971 40 E CA 2.239 58.641 56.400 0.004 0.000 0.821 40 E CB 0.347 30.041 29.700 -0.010 0.000 0.777 40 E HN 0.493 8.863 8.360 0.018 0.000 0.460 41 T N -5.243 109.356 114.554 0.076 0.000 3.043 41 T HA 0.132 4.517 4.350 0.057 0.000 0.272 41 T C 0.733 175.460 174.700 0.045 0.000 0.990 41 T CA -0.192 61.947 62.100 0.066 0.000 0.897 41 T CB 0.292 69.211 68.868 0.084 0.000 1.111 41 T HN -0.094 8.200 8.240 0.090 0.000 0.529 42 Q N 1.649 121.472 119.800 0.038 0.000 1.942 42 Q HA -0.185 4.171 4.340 0.027 0.000 0.203 42 Q C -0.001 176.007 176.000 0.014 0.000 0.987 42 Q CA 2.222 58.040 55.803 0.024 0.000 0.844 42 Q CB 0.625 29.374 28.738 0.019 0.000 0.911 42 Q HN 0.196 8.490 8.270 0.041 0.000 0.423 43 N N -5.224 113.479 118.700 0.005 0.000 2.946 43 N HA 0.059 4.802 4.740 0.005 0.000 0.245 43 N C -1.147 174.358 175.510 -0.009 0.000 1.492 43 N CA 0.191 53.241 53.050 -0.000 0.000 1.365 43 N CB 1.498 39.982 38.487 -0.004 0.000 0.872 43 N HN -0.414 7.967 8.380 0.001 0.000 0.966 44 T N 0.351 114.891 114.554 -0.024 0.000 2.849 44 T HA 0.020 4.349 4.350 -0.035 0.000 0.276 44 T C -1.108 173.549 174.700 -0.070 0.000 0.971 44 T CA -0.317 61.757 62.100 -0.043 0.000 0.949 44 T CB 1.377 70.216 68.868 -0.049 0.000 1.093 44 T HN -0.282 7.944 8.240 -0.023 0.000 0.545 45 L N 3.101 124.249 121.223 -0.124 0.000 2.325 45 L HA 0.387 4.821 4.340 -0.138 -0.177 0.281 45 L C -2.071 174.665 176.870 -0.225 0.000 1.004 45 L CA -1.038 53.689 54.840 -0.190 0.000 0.823 45 L CB 2.542 44.423 42.059 -0.296 0.000 1.236 45 L HN 0.108 8.259 8.230 -0.131 0.000 0.415 46 K N 4.180 124.475 120.400 -0.176 0.000 2.413 46 K HA 0.598 4.947 4.320 -0.175 -0.133 0.257 46 K C -1.198 175.310 176.600 -0.153 0.000 0.946 46 K CA -1.021 55.173 56.287 -0.155 0.000 0.823 46 K CB 1.866 34.306 32.500 -0.100 0.000 1.109 46 K HN 0.253 8.416 8.250 -0.146 0.000 0.427 47 I N 1.862 122.335 120.570 -0.162 0.000 2.647 47 I HA 0.752 5.013 4.170 -0.109 -0.157 0.295 47 I C -1.678 174.387 176.117 -0.086 0.000 1.078 47 I CA -1.678 59.545 61.300 -0.128 0.000 1.048 47 I CB 3.827 41.733 38.000 -0.157 0.000 1.239 47 I HN 0.449 8.555 8.210 -0.174 0.000 0.421 48 M N 4.968 124.534 119.600 -0.056 0.000 2.253 48 M HA 0.679 5.255 4.480 -0.038 -0.118 0.314 48 M C -1.515 174.775 176.300 -0.017 0.000 1.019 48 M CA -1.054 54.225 55.300 -0.035 0.000 0.932 48 M CB 3.265 35.849 32.600 -0.027 0.000 1.606 48 M HN 0.055 8.312 8.290 -0.054 0.000 0.430 49 T N 4.170 118.718 114.554 -0.010 0.000 3.608 49 T HA 0.182 4.657 4.350 0.013 -0.117 0.213 49 T C 1.294 176.000 174.700 0.010 0.000 0.897 49 T CA 0.455 62.559 62.100 0.006 0.000 1.533 49 T CB 1.333 70.208 68.868 0.011 0.000 1.504 49 T HN 0.335 8.567 8.240 -0.014 0.000 0.446 50 E N -1.068 119.138 120.200 0.009 0.000 3.293 50 E HA 0.023 4.378 4.350 0.008 0.000 0.218 50 E C 0.919 177.522 176.600 0.004 0.000 1.112 50 E CA 1.131 57.536 56.400 0.009 0.000 1.642 50 E CB 0.946 30.654 29.700 0.014 0.000 1.630 50 E HN 0.041 8.406 8.360 0.007 0.000 0.820 51 K N -0.611 119.792 120.400 0.005 0.000 2.442 51 K HA -0.168 4.153 4.320 0.002 0.000 0.198 51 K C -0.243 176.355 176.600 -0.003 0.000 1.044 51 K CA 0.180 56.468 56.287 0.001 0.000 0.948 51 K CB 0.385 32.887 32.500 0.003 0.000 0.762 51 K HN -0.186 8.068 8.250 0.007 0.000 0.472 52 G N -3.947 104.849 108.800 -0.006 0.000 2.352 52 G HA2 -0.102 3.852 3.960 -0.010 0.000 0.283 52 G HA3 -0.102 3.851 3.960 -0.012 0.000 0.283 52 G C -3.470 171.419 174.900 -0.018 0.000 1.308 52 G CA -0.581 44.512 45.100 -0.011 0.000 0.892 52 G HN -0.756 7.467 8.290 -0.004 0.064 0.504 53 L N -4.034 117.175 121.223 -0.024 0.000 2.362 53 L HA 0.898 5.338 4.340 -0.039 -0.123 0.275 53 L C -1.990 174.854 176.870 -0.044 0.000 0.998 53 L CA -1.197 53.622 54.840 -0.036 0.000 0.820 53 L CB 2.932 44.970 42.059 -0.035 0.000 1.270 53 L HN -0.027 8.190 8.230 -0.022 0.000 0.415 54 K N 3.562 123.926 120.400 -0.060 0.000 2.375 54 K HA 0.462 4.749 4.320 -0.055 0.000 0.249 54 K C -2.022 174.518 176.600 -0.099 0.000 0.942 54 K CA -1.321 54.925 56.287 -0.068 0.000 0.806 54 K CB 3.765 36.228 32.500 -0.062 0.000 1.227 54 K HN 0.213 8.421 8.250 -0.069 0.000 0.430 55 V N -0.073 119.787 119.914 -0.091 0.000 2.448 55 V HA 0.796 4.961 4.120 -0.143 -0.131 0.295 55 V C -1.307 174.721 176.094 -0.110 0.000 1.025 55 V CA -2.134 60.100 62.300 -0.109 0.000 0.859 55 V CB 0.802 32.578 31.823 -0.080 0.000 0.988 55 V HN 0.135 8.283 8.190 -0.071 0.000 0.431 56 V N 0.297 120.118 119.914 -0.154 0.000 3.165 56 V HA 0.586 4.657 4.120 -0.082 0.000 0.309 56 V C -2.518 173.499 176.094 -0.129 0.000 1.267 56 V CA -2.595 59.628 62.300 -0.128 0.000 1.067 56 V CB 3.204 34.949 31.823 -0.130 0.000 1.082 56 V HN 0.371 8.438 8.190 -0.206 0.000 0.451 57 A N -0.790 121.992 122.820 -0.064 0.000 2.284 57 A HA 0.440 4.734 4.320 -0.042 0.000 0.317 57 A C 0.260 177.870 177.584 0.043 0.000 1.120 57 A CA -1.463 50.560 52.037 -0.023 0.000 0.900 57 A CB 1.852 20.850 19.000 -0.003 0.000 1.319 57 A HN 0.318 8.444 8.150 -0.040 0.000 0.494 58 K N -2.184 118.266 120.400 0.083 0.000 2.207 58 K HA -0.339 4.143 4.320 0.270 0.000 0.208 58 K C -0.038 176.666 176.600 0.173 0.000 1.046 58 K CA 2.392 58.775 56.287 0.160 0.000 0.929 58 K CB -0.039 32.515 32.500 0.089 0.000 0.720 58 K HN 0.324 8.604 8.250 0.051 0.000 0.463 59 R N -1.399 119.164 120.500 0.106 0.000 2.275 59 R HA 0.108 4.508 4.340 0.100 0.000 0.326 59 R C -0.960 175.392 176.300 0.087 0.000 0.973 59 R CA -1.081 55.072 56.100 0.089 0.000 0.854 59 R CB -0.339 29.989 30.300 0.047 0.000 1.156 59 R HN -0.428 7.851 8.270 0.073 0.035 0.487 60 G N 2.456 111.332 108.800 0.128 0.000 2.146 60 G HA2 -0.110 3.889 3.960 0.064 0.000 0.261 60 G HA3 -0.110 3.883 3.960 0.055 0.000 0.261 60 G C -1.735 173.253 174.900 0.147 0.000 1.745 60 G CA 0.201 45.357 45.100 0.094 0.000 0.905 60 G HN -0.125 8.267 8.290 0.169 0.000 0.746 61 R N 0.101 120.663 120.500 0.103 0.000 3.619 61 R HA -0.351 4.037 4.340 0.080 0.000 0.573 61 R C -1.534 174.878 176.300 0.187 0.000 0.241 61 R CA 1.253 57.424 56.100 0.117 0.000 1.771 61 R CB -0.249 30.105 30.300 0.091 0.000 0.954 61 R HN 0.312 8.625 8.270 0.070 0.000 0.588 62 T N 1.085 115.739 114.554 0.168 0.000 2.809 62 T HA 0.573 4.943 4.350 0.033 0.000 0.284 62 T C -1.558 173.247 174.700 0.175 0.000 0.992 62 T CA -0.245 61.916 62.100 0.101 0.000 0.957 62 T CB 0.921 69.793 68.868 0.007 0.000 0.942 62 T HN -0.316 8.003 8.240 0.132 0.000 0.439 63 F N 2.996 122.893 119.950 -0.088 0.000 2.576 63 F HA 0.674 5.122 4.527 -0.131 0.000 0.313 63 F C -2.839 172.847 175.800 -0.190 0.000 1.078 63 F CA -2.843 55.076 58.000 -0.136 0.000 0.921 63 F CB 3.442 42.359 39.000 -0.137 0.000 1.232 63 F HN 0.562 8.557 8.300 -0.509 0.000 0.459 64 R N -0.238 120.123 120.500 -0.231 0.000 2.439 64 R HA 0.447 4.542 4.340 -0.409 0.000 0.310 64 R C -1.941 173.922 176.300 -0.729 0.000 0.955 64 R CA -1.337 54.497 56.100 -0.443 0.000 0.853 64 R CB 2.253 32.327 30.300 -0.377 0.000 1.171 64 R HN 0.427 8.594 8.270 -0.172 0.000 0.449 65 V N -3.794 115.763 119.914 -0.595 0.000 2.581 65 V HA 0.463 4.151 4.120 -0.719 0.000 0.303 65 V C -2.096 173.690 176.094 -0.513 0.000 1.041 65 V CA -2.228 59.730 62.300 -0.571 0.000 0.907 65 V CB 2.834 34.526 31.823 -0.218 0.000 0.994 65 V HN 0.148 8.090 8.190 -0.414 0.000 0.442 66 W N 1.929 123.230 121.300 0.002 0.000 2.538 66 W HA 0.436 5.132 4.660 0.060 0.000 0.322 66 W C -1.854 174.705 176.519 0.065 0.000 1.028 66 W CA -1.864 55.504 57.345 0.039 0.000 1.228 66 W CB 2.539 32.020 29.460 0.034 0.000 1.356 66 W HN 0.179 8.223 8.180 -0.227 0.000 0.452 67 Y N 3.185 123.614 120.300 0.215 0.000 2.675 67 Y HA 0.157 4.950 4.550 0.131 -0.164 0.328 67 Y C -0.503 175.463 175.900 0.109 0.000 1.092 67 Y CA -2.353 55.826 58.100 0.132 0.000 1.190 67 Y CB 3.641 42.151 38.460 0.084 0.000 1.350 67 Y HN -0.126 8.392 8.280 0.396 0.000 0.525 68 K N -0.221 120.355 120.400 0.294 0.000 2.551 68 K HA -0.125 4.270 4.320 0.125 0.000 0.192 68 K C 0.374 176.988 176.600 0.022 0.000 1.027 68 K CA 0.749 57.094 56.287 0.097 0.000 1.059 68 K CB -0.334 32.183 32.500 0.027 0.000 0.831 68 K HN 0.269 8.727 8.250 0.347 0.000 0.508 69 G N -3.645 105.174 108.800 0.030 0.000 2.853 69 G HA2 -0.060 3.896 3.960 -0.007 0.000 0.202 69 G HA3 -0.060 3.882 3.960 -0.031 0.000 0.202 69 G C -1.088 173.849 174.900 0.062 0.000 1.118 69 G CA -0.055 45.051 45.100 0.009 0.000 0.831 69 G HN 0.105 8.352 8.290 0.101 0.103 0.613 70 K N -2.955 117.515 120.400 0.117 0.000 2.499 70 K HA 0.249 4.632 4.320 0.105 0.000 0.284 70 K C -2.174 174.534 176.600 0.180 0.000 1.039 70 K CA -0.913 55.447 56.287 0.122 0.000 0.873 70 K CB 3.561 36.112 32.500 0.085 0.000 1.545 70 K HN -0.677 7.670 8.250 0.162 0.000 0.402 71 I N -3.572 117.097 120.570 0.164 0.000 2.498 71 I HA 0.732 5.158 4.170 0.225 -0.122 0.290 71 I C -1.272 174.906 176.117 0.102 0.000 1.032 71 I CA -0.970 60.452 61.300 0.203 0.000 1.073 71 I CB 2.646 40.843 38.000 0.329 0.000 1.251 71 I HN 0.113 8.399 8.210 0.126 0.000 0.426 72 M N 7.925 127.543 119.600 0.031 0.000 2.572 72 M HA 0.430 4.906 4.480 -0.007 0.000 0.299 72 M C -2.284 173.944 176.300 -0.120 0.000 1.205 72 M CA -0.485 54.799 55.300 -0.027 0.000 0.876 72 M CB 4.312 36.902 32.600 -0.017 0.000 1.728 72 M HN 0.545 8.839 8.290 0.006 0.000 0.458 73 R N 2.090 122.505 120.500 -0.141 0.000 2.534 73 R HA 0.283 4.440 4.340 -0.305 0.000 0.301 73 R C -1.034 175.076 176.300 -0.316 0.000 0.961 73 R CA -0.849 55.110 56.100 -0.236 0.000 0.871 73 R CB 2.293 32.498 30.300 -0.159 0.000 1.170 73 R HN 0.182 8.392 8.270 -0.100 0.000 0.446 74 I N 5.489 125.705 120.570 -0.591 0.000 2.418 74 I HA 0.250 4.184 4.170 -0.392 0.000 0.287 74 I C -1.982 173.667 176.117 -0.780 0.000 1.008 74 I CA -2.115 58.764 61.300 -0.702 0.000 1.104 74 I CB 1.890 39.356 38.000 -0.889 0.000 1.264 74 I HN 0.351 8.114 8.210 -0.744 0.000 0.438 75 K N 7.286 127.466 120.400 -0.367 0.000 2.397 75 K HA 0.419 4.605 4.320 -0.225 0.000 0.253 75 K C -0.677 175.875 176.600 -0.080 0.000 0.932 75 K CA -1.493 54.671 56.287 -0.205 0.000 0.795 75 K CB 3.386 35.803 32.500 -0.138 0.000 1.159 75 K HN 0.470 8.561 8.250 -0.265 0.000 0.424 76 G N 3.998 112.799 108.800 0.002 0.000 2.372 76 G HA2 0.023 4.000 3.960 0.029 0.000 0.283 76 G HA3 0.023 4.110 3.960 0.068 -0.086 0.283 76 G C -1.257 173.651 174.900 0.013 0.000 1.177 76 G CA -0.293 44.827 45.100 0.033 0.000 0.842 76 G HN -0.141 8.165 8.290 0.027 0.000 0.503 77 D N 0.000 120.405 120.400 0.009 0.000 6.856 77 D HA 0.000 4.642 4.640 0.004 0.000 0.175 77 D CA 0.000 54.002 54.000 0.004 0.000 0.868 77 D CB 0.000 40.806 40.800 0.009 0.000 0.688 77 D HN 0.000 8.377 8.370 0.012 0.000 0.683