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 2rh2_1_A DATA FIRST_RESID 21 DATA SEQUENCE NATFGMGDRV RKKSGAAWQG QIVGWYCTNL TPEGYAVESE AHPGSVQIYP DATA SEQUENCE VAALERIN 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.472 175.510 -0.064 0.000 1.280 21 N CA 0.000 nan 53.050 nan 0.000 0.885 21 N CB 0.000 nan 38.487 nan 0.000 1.341 22 A N -0.688 122.099 122.820 -0.055 0.000 2.477 22 A HA 0.008 4.446 4.320 -0.002 -0.119 0.246 22 A C 0.710 178.272 177.584 -0.037 0.000 1.078 22 A CA -0.005 52.028 52.037 -0.007 0.000 0.770 22 A CB 0.427 19.454 19.000 0.045 0.000 1.011 22 A HN 0.187 8.300 8.150 -0.061 0.000 0.494 23 T N 3.617 118.108 114.554 -0.105 0.000 2.777 23 T HA -0.156 4.017 4.350 -0.296 0.000 0.266 23 T C -0.133 174.270 174.700 -0.495 0.000 1.040 23 T CA 2.889 64.748 62.100 -0.402 0.000 1.141 23 T CB 0.528 68.978 68.868 -0.697 0.000 0.868 23 T HN 0.251 8.801 8.240 -0.032 -0.329 0.444 24 F N -2.780 117.108 119.950 -0.102 0.000 2.579 24 F HA 0.254 4.804 4.527 -0.142 -0.108 0.324 24 F C -0.426 175.355 175.800 -0.031 0.000 1.058 24 F CA -1.812 56.061 58.000 -0.212 0.000 0.944 24 F CB 2.813 41.460 39.000 -0.588 0.000 1.245 24 F HN -0.807 7.392 8.300 -0.169 0.000 0.477 25 G N -0.582 108.338 108.800 0.199 0.000 2.600 25 G HA2 0.289 4.363 3.960 0.190 0.000 0.303 25 G HA3 0.289 4.323 3.960 0.123 0.000 0.303 25 G C -1.028 173.964 174.900 0.153 0.000 1.253 25 G CA -2.159 43.039 45.100 0.164 0.000 0.974 25 G HN 0.374 9.105 8.290 0.191 -0.327 0.483 26 M N 0.156 119.851 119.600 0.158 0.000 2.261 26 M HA -0.569 4.129 4.480 0.169 -0.116 0.350 26 M C 1.702 178.057 176.300 0.092 0.000 1.343 26 M CA 0.632 56.018 55.300 0.143 0.000 1.003 26 M CB -1.495 31.189 32.600 0.140 0.000 1.848 26 M HN 0.194 8.578 8.290 0.158 0.000 0.456 27 G N 4.874 113.720 108.800 0.076 0.000 2.217 27 G HA2 -0.425 3.727 3.960 0.045 0.000 0.246 27 G HA3 -0.425 3.562 3.960 0.045 0.000 0.246 27 G C -0.204 174.707 174.900 0.017 0.000 0.990 27 G CA -0.333 44.794 45.100 0.046 0.000 0.627 27 G HN 0.732 9.074 8.290 0.086 0.000 0.522 28 D N 2.117 122.520 120.400 0.005 0.000 2.443 28 D HA -0.060 4.566 4.640 -0.022 0.000 0.239 28 D C -0.961 175.285 176.300 -0.090 0.000 1.136 28 D CA 1.269 55.243 54.000 -0.044 0.000 0.879 28 D CB 0.429 41.186 40.800 -0.072 0.000 1.195 28 D HN -0.431 7.893 8.370 0.024 0.061 0.443 29 R N 2.868 123.316 120.500 -0.087 0.000 2.234 29 R HA 0.431 4.913 4.340 -0.076 -0.187 0.324 29 R C -0.908 175.297 176.300 -0.157 0.000 1.054 29 R CA -0.057 55.988 56.100 -0.092 0.000 0.912 29 R CB 0.898 31.164 30.300 -0.056 0.000 1.030 29 R HN 0.451 8.682 8.270 -0.066 0.000 0.455 30 V N 0.205 120.015 119.914 -0.175 0.000 3.102 30 V HA 1.130 5.394 4.120 -0.243 -0.290 0.312 30 V C -2.397 173.636 176.094 -0.102 0.000 1.135 30 V CA -3.559 58.597 62.300 -0.240 0.000 1.022 30 V CB 4.450 35.969 31.823 -0.507 0.000 1.056 30 V HN 0.769 8.887 8.190 -0.121 0.000 0.436 31 R N -2.799 117.649 120.500 -0.087 0.000 2.808 31 R HA 0.867 5.579 4.340 0.018 -0.362 0.272 31 R C -1.117 175.153 176.300 -0.049 0.000 0.995 31 R CA -2.728 53.355 56.100 -0.028 0.000 0.917 31 R CB 4.249 34.532 30.300 -0.029 0.000 1.217 31 R HN 0.578 8.782 8.270 -0.109 0.000 0.471 32 K N 1.827 122.192 120.400 -0.058 0.000 2.416 32 K HA -0.057 4.340 4.320 -0.165 -0.176 0.283 32 K C 0.552 177.117 176.600 -0.057 0.000 1.037 32 K CA 0.857 57.069 56.287 -0.125 0.000 0.995 32 K CB 0.161 32.539 32.500 -0.203 0.000 0.938 32 K HN -0.015 8.227 8.250 -0.012 0.000 0.475 33 K N 2.537 122.912 120.400 -0.041 0.000 2.097 33 K HA -0.259 4.225 4.320 -0.007 -0.168 0.206 33 K C 0.255 176.849 176.600 -0.010 0.000 1.049 33 K CA 2.472 58.752 56.287 -0.012 0.000 0.933 33 K CB 0.772 33.276 32.500 0.007 0.000 0.717 33 K HN 0.195 8.417 8.250 -0.045 0.000 0.442 34 S N -6.524 109.167 115.700 -0.015 0.000 2.615 34 S HA 0.074 4.544 4.470 0.001 0.000 0.269 34 S C -1.526 173.074 174.600 -0.000 0.000 1.161 34 S CA -0.629 57.570 58.200 -0.002 0.000 0.817 34 S CB 2.577 65.780 63.200 0.006 0.000 1.131 34 S HN -0.639 7.654 8.310 -0.029 0.000 0.467 35 G N 0.563 109.371 108.800 0.013 0.000 2.550 35 G HA2 -0.367 3.609 3.960 0.027 0.000 0.277 35 G HA3 -0.367 3.609 3.960 0.026 0.000 0.277 35 G C -1.313 173.608 174.900 0.034 0.000 1.190 35 G CA -0.246 44.869 45.100 0.024 0.000 0.971 35 G HN -0.052 8.246 8.290 0.014 0.000 0.559 36 A N 1.686 124.538 122.820 0.053 0.000 2.540 36 A HA -0.089 4.284 4.320 0.088 0.000 0.239 36 A C -0.876 176.760 177.584 0.087 0.000 1.061 36 A CA 0.260 52.351 52.037 0.090 0.000 0.758 36 A CB 0.688 19.769 19.000 0.135 0.000 0.991 36 A HN -0.001 8.183 8.150 0.056 0.000 0.502 37 A N 1.609 124.496 122.820 0.112 0.000 2.316 37 A HA 0.043 4.401 4.320 0.064 0.000 0.284 37 A C -1.485 176.244 177.584 0.241 0.000 1.115 37 A CA -0.079 52.020 52.037 0.104 0.000 0.812 37 A CB 1.231 20.262 19.000 0.052 0.000 1.064 37 A HN 0.112 8.330 8.150 0.113 0.000 0.489 38 W N -0.401 120.867 121.300 -0.054 0.000 3.363 38 W HA 0.136 4.817 4.660 0.034 0.000 0.306 38 W C -3.167 173.329 176.519 -0.039 0.000 1.253 38 W CA -0.123 57.219 57.345 -0.005 0.000 1.195 38 W CB 3.030 32.526 29.460 0.061 0.000 1.366 38 W HN -0.146 8.125 8.180 0.151 0.000 0.551 39 Q N 3.161 122.898 119.800 -0.106 0.000 2.352 39 Q HA 0.864 5.434 4.340 0.044 -0.204 0.270 39 Q C -2.198 173.746 176.000 -0.094 0.000 1.006 39 Q CA -0.771 55.003 55.803 -0.049 0.000 0.880 39 Q CB 3.509 32.191 28.738 -0.094 0.000 1.392 39 Q HN 0.225 8.208 8.270 -0.478 0.000 0.401 40 G N 3.148 111.954 108.800 0.010 0.000 2.404 40 G HA2 0.185 4.284 3.960 -0.029 0.000 0.253 40 G HA3 0.185 4.405 3.960 0.034 -0.239 0.253 40 G C -3.220 171.704 174.900 0.040 0.000 1.253 40 G CA 0.898 46.006 45.100 0.014 0.000 0.917 40 G HN 0.300 8.607 8.290 0.028 0.000 0.480 41 Q N -0.695 119.143 119.800 0.063 0.000 2.266 41 Q HA 0.886 5.449 4.340 0.001 -0.222 0.261 41 Q C 0.103 176.151 176.000 0.080 0.000 0.985 41 Q CA -2.070 53.758 55.803 0.041 0.000 0.873 41 Q CB 3.487 32.248 28.738 0.038 0.000 1.306 41 Q HN -0.334 7.985 8.270 0.082 0.000 0.447 42 I N 2.450 123.046 120.570 0.043 0.000 2.668 42 I HA -0.189 4.232 4.170 0.143 -0.165 0.285 42 I C 0.979 177.186 176.117 0.149 0.000 1.168 42 I CA 0.828 62.192 61.300 0.107 0.000 1.424 42 I CB -1.243 36.802 38.000 0.075 0.000 1.377 42 I HN 0.409 8.614 8.210 -0.008 0.000 0.560 43 V N 2.377 122.399 119.914 0.180 0.000 3.398 43 V HA 0.499 4.706 4.120 0.144 0.000 0.298 43 V C -0.748 175.445 176.094 0.165 0.000 1.496 43 V CA -1.375 61.016 62.300 0.152 0.000 1.044 43 V CB 1.611 33.504 31.823 0.115 0.000 0.880 43 V HN 0.610 8.920 8.190 0.200 0.000 0.443 44 G N 0.104 109.048 108.800 0.240 0.000 2.340 44 G HA2 0.029 4.158 3.960 0.281 0.000 0.299 44 G HA3 0.029 4.021 3.960 0.054 0.000 0.299 44 G C -2.952 172.156 174.900 0.346 0.000 1.291 44 G CA 0.308 45.534 45.100 0.211 0.000 0.841 44 G HN -0.711 7.759 8.290 0.300 0.000 0.500 45 W N -2.663 118.711 121.300 0.123 0.000 3.074 45 W HA 0.822 5.607 4.660 -0.025 -0.140 0.332 45 W C -2.517 174.065 176.519 0.104 0.000 1.253 45 W CA -1.727 55.628 57.345 0.017 0.000 1.180 45 W CB 2.325 31.721 29.460 -0.108 0.000 1.445 45 W HN 0.035 7.948 8.180 -0.446 0.000 0.573 46 Y N -6.119 114.225 120.300 0.073 0.000 2.670 46 Y HA 0.346 4.808 4.550 -0.148 0.000 0.334 46 Y C -3.089 172.894 175.900 0.140 0.000 1.185 46 Y CA -0.869 57.219 58.100 -0.020 0.000 1.053 46 Y CB 1.525 39.891 38.460 -0.157 0.000 1.298 46 Y HN 0.121 8.337 8.280 0.055 0.098 0.459 47 C N 1.475 120.852 119.300 0.129 0.000 2.607 47 C HA 0.756 5.304 4.460 -0.120 -0.160 0.350 47 C C -1.160 173.876 174.990 0.077 0.000 1.101 47 C CA -0.803 58.233 59.018 0.031 0.000 1.282 47 C CB 2.521 30.334 27.740 0.121 0.000 1.825 47 C HN 0.271 8.642 8.230 0.235 0.000 0.460 48 T N 2.178 116.752 114.554 0.033 0.000 2.838 48 T HA 0.353 4.738 4.350 0.059 0.000 0.292 48 T C -0.747 173.965 174.700 0.020 0.000 1.113 48 T CA -2.819 59.315 62.100 0.056 0.000 1.008 48 T CB 2.717 71.644 68.868 0.098 0.000 1.259 48 T HN 0.354 8.460 8.240 -0.028 0.118 0.520 49 N N -0.340 118.374 118.700 0.023 0.000 2.104 49 N HA -0.242 4.502 4.740 0.006 0.000 0.190 49 N C 0.903 176.420 175.510 0.010 0.000 1.024 49 N CA 3.468 56.525 53.050 0.012 0.000 0.853 49 N CB -0.316 38.179 38.487 0.013 0.000 1.008 49 N HN 0.365 8.762 8.380 0.029 0.000 0.424 50 L N -2.728 118.508 121.223 0.022 0.000 2.341 50 L HA -0.010 4.340 4.340 0.017 0.000 0.214 50 L C 0.606 177.488 176.870 0.020 0.000 1.115 50 L CA 1.572 56.426 54.840 0.024 0.000 0.820 50 L CB 0.354 42.433 42.059 0.034 0.000 0.944 50 L HN -0.515 7.734 8.230 0.031 0.000 0.452 51 T N -1.410 113.148 114.554 0.008 0.000 3.317 51 T HA 0.471 4.795 4.350 -0.042 0.000 0.361 51 T C -1.617 173.005 174.700 -0.130 0.000 1.499 51 T CA -2.279 59.789 62.100 -0.054 0.000 1.529 51 T CB 0.693 69.536 68.868 -0.042 0.000 0.997 51 T HN -0.321 7.841 8.240 0.018 0.089 0.624 52 P HA -0.036 4.447 4.420 -0.073 -0.106 0.230 52 P C -1.165 176.048 177.300 -0.145 0.000 1.158 52 P CA 0.712 63.757 63.100 -0.092 0.000 0.769 52 P CB 0.530 32.196 31.700 -0.058 0.000 0.807 53 E N -3.403 116.680 120.200 -0.196 0.000 2.409 53 E HA 0.126 4.295 4.350 -0.301 0.000 0.259 53 E C -2.305 174.069 176.600 -0.377 0.000 0.932 53 E CA -1.277 54.966 56.400 -0.262 0.000 0.809 53 E CB 0.962 30.578 29.700 -0.140 0.000 1.341 53 E HN -0.747 7.474 8.360 -0.174 0.034 0.405 54 G N 4.447 112.823 108.800 -0.707 0.000 2.533 54 G HA2 0.837 4.690 3.960 -0.357 0.000 0.304 54 G HA3 0.837 3.833 3.960 -1.607 0.000 0.304 54 G C -2.551 171.970 174.900 -0.632 0.000 1.263 54 G CA -1.045 43.563 45.100 -0.820 0.000 0.964 54 G HN 0.300 8.153 8.290 -0.728 0.000 0.479 55 Y N -1.163 119.283 120.300 0.242 0.000 2.512 55 Y HA 0.276 5.171 4.550 0.358 -0.130 0.348 55 Y C -1.900 174.188 175.900 0.313 0.000 0.990 55 Y CA -1.429 56.874 58.100 0.337 0.000 1.033 55 Y CB 5.143 43.800 38.460 0.328 0.000 1.259 55 Y HN 0.386 8.900 8.280 0.391 0.000 0.461 56 A N 0.491 123.528 122.820 0.361 0.000 2.290 56 A HA 0.737 5.414 4.320 0.062 -0.320 0.310 56 A C -1.642 176.063 177.584 0.200 0.000 1.202 56 A CA -2.047 50.087 52.037 0.161 0.000 0.837 56 A CB 1.918 20.956 19.000 0.063 0.000 1.139 56 A HN 0.399 8.651 8.150 0.384 0.128 0.509 57 V N 4.014 124.022 119.914 0.157 0.000 2.483 57 V HA 0.417 5.053 4.120 0.239 -0.372 0.297 57 V C -1.584 174.756 176.094 0.411 0.000 1.027 57 V CA -1.469 60.993 62.300 0.271 0.000 0.855 57 V CB 3.045 35.081 31.823 0.356 0.000 0.995 57 V HN 0.609 8.831 8.190 0.053 0.000 0.424 58 E N 7.626 128.025 120.200 0.332 0.000 2.229 58 E HA 0.438 5.400 4.350 0.393 -0.375 0.283 58 E C -0.619 176.161 176.600 0.300 0.000 1.030 58 E CA -2.013 54.583 56.400 0.327 0.000 0.836 58 E CB 2.188 31.993 29.700 0.174 0.000 1.068 58 E HN 0.203 8.710 8.360 0.245 0.000 0.401 59 S N 7.351 123.202 115.700 0.253 0.000 2.552 59 S HA -0.231 4.201 4.470 -0.365 -0.180 0.289 59 S C 0.905 175.427 174.600 -0.130 0.000 1.304 59 S CA 0.434 58.509 58.200 -0.210 0.000 1.063 59 S CB 0.837 63.718 63.200 -0.531 0.000 0.848 59 S HN 0.080 8.627 8.310 0.395 0.000 0.499 60 E N 7.571 127.664 120.200 -0.177 0.000 2.358 60 E HA -0.131 4.170 4.350 -0.082 0.000 0.195 60 E C 0.741 177.230 176.600 -0.184 0.000 1.010 60 E CA 1.777 58.098 56.400 -0.132 0.000 0.856 60 E CB -0.026 29.610 29.700 -0.107 0.000 0.795 60 E HN 0.147 8.378 8.360 -0.215 0.000 0.504 61 A N -0.401 122.227 122.820 -0.321 0.000 1.984 61 A HA -0.011 4.130 4.320 -0.298 0.000 0.214 61 A C -0.158 177.183 177.584 -0.406 0.000 1.173 61 A CA 1.275 53.055 52.037 -0.429 0.000 0.673 61 A CB 0.930 19.525 19.000 -0.676 0.000 0.830 61 A HN -0.367 7.515 8.150 -0.395 0.031 0.453 62 H N -2.173 116.801 119.070 -0.160 0.000 2.348 62 H HA 0.469 4.975 4.556 -0.083 0.000 0.232 62 H C -2.972 172.320 175.328 -0.059 0.000 1.419 62 H CA -3.975 52.005 56.048 -0.112 0.000 1.416 62 H CB -0.685 28.989 29.762 -0.147 0.000 1.510 62 H HN -0.349 7.775 8.280 -0.260 0.000 0.507 63 P HA -0.280 4.167 4.420 0.044 0.000 0.265 63 P C 0.370 177.711 177.300 0.068 0.000 1.187 63 P CA 0.920 64.049 63.100 0.048 0.000 0.766 63 P CB 0.230 31.946 31.700 0.027 0.000 0.820 64 G N 3.984 112.829 108.800 0.075 0.000 2.225 64 G HA2 -0.427 3.572 3.960 0.066 0.000 0.254 64 G HA3 -0.427 3.568 3.960 0.058 0.000 0.254 64 G C -0.397 174.566 174.900 0.105 0.000 0.988 64 G CA 0.214 45.358 45.100 0.074 0.000 0.625 64 G HN 0.523 9.207 8.290 0.076 -0.349 0.527 65 S N 1.927 117.720 115.700 0.155 0.000 2.475 65 S HA 0.191 4.777 4.470 0.193 0.000 0.281 65 S C -1.473 173.361 174.600 0.391 0.000 1.198 65 S CA -0.508 57.840 58.200 0.247 0.000 1.063 65 S CB 0.789 64.146 63.200 0.262 0.000 0.972 65 S HN -0.475 7.770 8.310 0.149 0.154 0.486 66 V N 6.701 126.790 119.914 0.292 0.000 2.588 66 V HA 0.503 5.028 4.120 0.343 -0.199 0.304 66 V C -1.406 174.638 176.094 -0.084 0.000 1.042 66 V CA -1.702 60.716 62.300 0.197 0.000 0.877 66 V CB 3.442 35.304 31.823 0.065 0.000 0.996 66 V HN 0.336 8.643 8.190 0.194 0.000 0.425 67 Q N 7.252 126.769 119.800 -0.471 0.000 2.351 67 Q HA 0.497 4.428 4.340 -0.681 0.000 0.273 67 Q C -2.209 173.325 176.000 -0.778 0.000 1.077 67 Q CA -2.301 52.953 55.803 -0.915 0.000 0.843 67 Q CB 4.363 32.056 28.738 -1.743 0.000 1.367 67 Q HN 0.064 8.089 8.270 -0.409 0.000 0.449 68 I N -2.791 117.260 120.570 -0.865 0.000 2.530 68 I HA 0.995 5.204 4.170 -0.292 -0.215 0.297 68 I C -0.909 174.786 176.117 -0.704 0.000 1.011 68 I CA -2.204 58.761 61.300 -0.559 0.000 1.107 68 I CB 2.860 40.513 38.000 -0.579 0.000 1.285 68 I HN 0.057 7.741 8.210 -0.876 0.000 0.436 69 Y N 2.627 123.044 120.300 0.196 0.000 2.571 69 Y HA 0.489 5.129 4.550 0.151 0.000 0.341 69 Y C -2.694 173.360 175.900 0.257 0.000 1.076 69 Y CA -2.511 55.700 58.100 0.185 0.000 1.029 69 Y CB 3.078 41.594 38.460 0.093 0.000 1.308 69 Y HN 0.544 9.009 8.280 0.309 0.000 0.461 70 P HA 0.021 4.481 4.420 0.067 0.000 0.269 70 P C 0.541 178.000 177.300 0.266 0.000 1.215 70 P CA -0.294 62.918 63.100 0.187 0.000 0.780 70 P CB 0.834 32.614 31.700 0.134 0.000 0.898 71 V N 3.908 123.973 119.914 0.251 0.000 2.380 71 V HA -0.468 3.978 4.120 0.544 0.000 0.251 71 V C 1.300 177.526 176.094 0.219 0.000 1.063 71 V CA 3.851 66.355 62.300 0.340 0.000 1.055 71 V CB -0.090 31.883 31.823 0.250 0.000 0.657 71 V HN 0.129 8.411 8.190 0.153 0.000 0.455 72 A N -2.344 120.556 122.820 0.134 0.000 2.070 72 A HA -0.327 4.042 4.320 0.081 0.000 0.220 72 A C 0.807 178.451 177.584 0.099 0.000 1.159 72 A CA 2.315 54.409 52.037 0.094 0.000 0.656 72 A CB -0.952 18.085 19.000 0.062 0.000 0.800 72 A HN 0.380 8.589 8.150 0.115 0.010 0.453 73 A N -3.899 118.993 122.820 0.120 0.000 2.208 73 A HA -0.017 4.330 4.320 0.044 0.000 0.209 73 A C -1.514 176.090 177.584 0.034 0.000 1.161 73 A CA 0.489 52.565 52.037 0.065 0.000 0.782 73 A CB 0.625 19.663 19.000 0.063 0.000 0.816 73 A HN -0.348 7.753 8.150 0.155 0.143 0.477 74 L N -3.812 117.484 121.223 0.122 0.000 2.341 74 L HA 0.797 5.500 4.340 0.002 -0.362 0.267 74 L C -1.672 175.304 176.870 0.176 0.000 1.009 74 L CA -1.503 53.397 54.840 0.099 0.000 0.819 74 L CB 3.896 46.041 42.059 0.144 0.000 1.323 74 L HN -0.670 7.616 8.230 0.188 0.056 0.425 75 E N -2.280 117.956 120.200 0.059 0.000 2.331 75 E HA 0.359 4.866 4.350 0.262 0.000 0.275 75 E C -2.302 174.273 176.600 -0.042 0.000 0.895 75 E CA -2.136 54.327 56.400 0.104 0.000 0.753 75 E CB 3.386 33.127 29.700 0.068 0.000 1.216 75 E HN 0.536 8.884 8.360 -0.020 0.000 0.434 76 R N 3.726 124.239 120.500 0.023 0.000 2.490 76 R HA 0.165 4.534 4.340 -0.209 -0.154 0.280 76 R C -0.281 176.003 176.300 -0.026 0.000 1.077 76 R CA 0.807 56.868 56.100 -0.065 0.000 1.065 76 R CB 0.964 31.307 30.300 0.072 0.000 1.003 76 R HN 0.345 8.728 8.270 0.189 0.000 0.470 77 I N 1.244 121.782 120.570 -0.052 0.000 3.042 77 I HA 0.379 4.539 4.170 -0.017 0.000 0.310 77 I C -2.124 173.976 176.117 -0.027 0.000 1.117 77 I CA -2.049 59.232 61.300 -0.031 0.000 1.003 77 I CB 3.048 41.025 38.000 -0.038 0.000 1.228 77 I HN 0.344 8.506 8.210 -0.079 0.000 0.443 78 N N 0.000 118.689 118.700 -0.018 0.000 1.763 78 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 78 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 78 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 78 N HN 0.000 8.371 8.380 -0.015 0.000 0.667