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 1l3h_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTKcQEEVSH IPAVHPGSFR PKcDENGNYL PLQcYGSIGY cWcVFPNGTE DATA SEQUENCE VPNTRSRGHH NcSES 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 1 L HA 0.000 4.305 4.340 -0.058 0.000 0.249 1 L C 0.000 176.846 176.870 -0.040 0.000 1.165 1 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 1 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 2 T N -4.422 110.094 114.554 -0.063 0.000 2.841 2 T HA 0.336 4.676 4.350 -0.017 0.000 0.296 2 T C -0.209 174.452 174.700 -0.066 0.000 1.166 2 T CA -1.788 60.279 62.100 -0.054 0.000 1.007 2 T CB 2.774 71.593 68.868 -0.081 0.000 1.253 2 T HN -0.453 7.732 8.240 -0.091 0.000 0.511 3 K N 1.458 121.853 120.400 -0.008 0.000 2.113 3 K HA -0.322 4.202 4.320 0.058 -0.169 0.208 3 K C 1.640 178.195 176.600 -0.075 0.000 1.047 3 K CA 3.600 59.916 56.287 0.048 0.000 0.928 3 K CB -0.182 32.434 32.500 0.194 0.000 0.716 3 K HN 0.388 8.657 8.250 0.033 0.000 0.446 4 c N -0.484 117.854 118.600 -0.437 0.000 2.418 4 c HA -0.283 3.750 4.570 -0.894 0.000 0.280 4 c C 2.416 176.279 174.090 -0.380 0.000 1.223 4 c CA 3.010 58.847 56.329 -0.820 0.000 1.736 4 c CB -2.008 39.733 42.510 -1.282 0.000 2.056 4 c HN 0.338 8.328 8.230 -0.385 0.009 0.459 5 Q N -0.591 119.035 119.800 -0.290 0.000 2.170 5 Q HA -0.400 3.810 4.340 -0.217 0.000 0.203 5 Q C 2.920 178.770 176.000 -0.250 0.000 0.976 5 Q CA 3.318 58.988 55.803 -0.222 0.000 0.858 5 Q CB -0.092 28.547 28.738 -0.165 0.000 0.907 5 Q HN -0.259 7.841 8.270 -0.282 0.000 0.433 6 E N 0.681 120.730 120.200 -0.252 0.000 2.017 6 E HA -0.411 3.571 4.350 -0.613 0.000 0.193 6 E C 2.355 178.645 176.600 -0.517 0.000 0.997 6 E CA 3.691 59.840 56.400 -0.420 0.000 0.804 6 E CB -0.325 29.301 29.700 -0.124 0.000 0.757 6 E HN 0.461 8.693 8.360 -0.187 0.017 0.448 7 E N -0.217 119.883 120.200 -0.167 0.000 2.118 7 E HA -0.352 4.039 4.350 0.068 0.000 0.195 7 E C 2.717 179.247 176.600 -0.116 0.000 0.992 7 E CA 3.143 59.521 56.400 -0.037 0.000 0.804 7 E CB -0.014 29.741 29.700 0.091 0.000 0.741 7 E HN -0.107 8.190 8.360 -0.105 0.000 0.458 8 V N -0.650 119.157 119.914 -0.179 0.000 2.515 8 V HA -0.348 3.660 4.120 -0.186 0.000 0.250 8 V C 2.080 178.072 176.094 -0.170 0.000 1.058 8 V CA 4.356 66.546 62.300 -0.183 0.000 1.064 8 V CB -0.273 31.436 31.823 -0.189 0.000 0.675 8 V HN 0.541 8.613 8.190 -0.197 0.000 0.461 9 S N 0.451 116.009 115.700 -0.237 0.000 2.357 9 S HA -0.193 4.199 4.470 -0.129 0.000 0.221 9 S C 1.708 176.244 174.600 -0.108 0.000 1.031 9 S CA 3.572 61.645 58.200 -0.213 0.000 0.982 9 S CB -0.079 62.933 63.200 -0.313 0.000 0.853 9 S HN -0.259 7.760 8.310 -0.307 0.106 0.458 10 H N -1.013 118.042 119.070 -0.025 0.000 2.436 10 H HA -0.030 4.522 4.556 -0.007 0.000 0.294 10 H C 0.765 176.086 175.328 -0.012 0.000 1.048 10 H CA 1.209 57.250 56.048 -0.011 0.000 1.353 10 H CB 0.766 30.528 29.762 0.000 0.000 1.414 10 H HN 0.040 7.940 8.280 -0.451 0.110 0.536 11 I N 1.408 122.018 120.570 0.068 0.000 2.281 11 I HA 0.324 4.521 4.170 0.044 0.000 0.293 11 I C -2.143 173.964 176.117 -0.016 0.000 1.085 11 I CA -2.236 59.071 61.300 0.013 0.000 1.257 11 I CB -0.642 37.327 38.000 -0.051 0.000 1.430 11 I HN 0.196 8.309 8.210 0.020 0.108 0.489 12 P HA 0.150 4.568 4.420 -0.003 0.000 0.274 12 P C -0.648 176.679 177.300 0.044 0.000 1.256 12 P CA -0.160 62.951 63.100 0.018 0.000 0.795 12 P CB 0.987 32.705 31.700 0.030 0.000 1.038 13 A N -2.220 120.627 122.820 0.046 0.000 2.076 13 A HA -0.249 4.165 4.320 0.157 0.000 0.220 13 A C 1.088 178.751 177.584 0.131 0.000 1.160 13 A CA 2.208 54.308 52.037 0.104 0.000 0.653 13 A CB -0.353 18.677 19.000 0.049 0.000 0.801 13 A HN 0.220 8.381 8.150 0.019 0.000 0.455 14 V N -1.227 118.731 119.914 0.072 0.000 3.070 14 V HA -0.202 3.917 4.120 -0.001 0.000 0.359 14 V C -0.391 175.741 176.094 0.064 0.000 1.438 14 V CA 0.312 62.634 62.300 0.036 0.000 1.571 14 V CB -1.854 29.983 31.823 0.024 0.000 1.246 14 V HN -0.107 8.070 8.190 0.058 0.049 0.463 15 H N -0.511 118.554 119.070 -0.007 0.000 2.551 15 H HA 0.255 4.814 4.556 0.005 0.000 0.266 15 H C -1.454 173.896 175.328 0.036 0.000 0.964 15 H CA -0.915 55.132 56.048 -0.002 0.000 1.180 15 H CB -0.768 28.963 29.762 -0.051 0.000 1.408 15 H HN -0.153 8.109 8.280 0.164 0.117 0.563 16 P HA -0.513 3.741 4.420 -0.276 0.000 0.253 16 P C -0.266 177.025 177.300 -0.014 0.000 1.159 16 P CA 1.655 64.632 63.100 -0.204 0.000 0.779 16 P CB -1.626 29.979 31.700 -0.158 0.000 0.745 17 G N 4.483 113.329 108.800 0.077 0.000 2.231 17 G HA2 -0.249 3.787 3.960 0.128 0.000 0.206 17 G HA3 -0.249 3.770 3.960 0.099 0.000 0.206 17 G C -1.021 174.035 174.900 0.260 0.000 0.996 17 G CA -0.128 45.056 45.100 0.139 0.000 0.645 17 G HN 0.286 8.635 8.290 0.098 0.000 0.498 18 S N -0.648 115.246 115.700 0.323 0.000 2.685 18 S HA 0.296 4.994 4.470 0.380 0.000 0.282 18 S C -1.775 172.963 174.600 0.229 0.000 1.159 18 S CA -1.793 56.595 58.200 0.313 0.000 0.833 18 S CB 2.221 65.532 63.200 0.185 0.000 1.151 18 S HN -0.099 8.296 8.310 0.259 0.071 0.485 19 F N 2.024 121.681 119.950 -0.488 0.000 2.382 19 F HA -0.008 4.152 4.527 -0.611 0.000 0.331 19 F C -1.220 174.380 175.800 -0.333 0.000 1.121 19 F CA 1.014 58.629 58.000 -0.642 0.000 1.183 19 F CB 1.414 39.923 39.000 -0.818 0.000 1.207 19 F HN 0.079 8.290 8.300 -0.149 0.000 0.555 20 R N 6.160 125.706 120.500 -1.590 0.000 2.533 20 R HA 0.510 4.275 4.340 -0.957 0.000 0.288 20 R C -2.296 173.074 176.300 -1.551 0.000 1.039 20 R CA -3.257 52.011 56.100 -1.386 0.000 0.909 20 R CB 2.904 32.411 30.300 -1.322 0.000 1.195 20 R HN 0.498 7.705 8.270 -1.772 0.000 0.438 21 P HA 0.485 4.858 4.420 -0.265 -0.112 0.277 21 P C -0.945 176.213 177.300 -0.236 0.000 1.276 21 P CA -0.799 62.100 63.100 -0.335 0.000 0.788 21 P CB 1.093 32.910 31.700 0.195 0.000 1.114 22 K N -3.299 117.059 120.400 -0.070 0.000 2.508 22 K HA 0.368 4.611 4.320 -0.129 0.000 0.260 22 K C -1.270 175.295 176.600 -0.060 0.000 0.949 22 K CA -0.843 55.392 56.287 -0.086 0.000 0.834 22 K CB 3.955 36.410 32.500 -0.075 0.000 1.365 22 K HN 0.131 8.772 8.250 0.089 -0.338 0.437 23 c N -0.373 118.169 118.600 -0.096 0.000 2.889 23 c HA 0.761 5.509 4.570 -0.080 -0.226 0.307 23 c C -0.726 173.327 174.090 -0.063 0.000 1.251 23 c CA -2.173 54.093 56.329 -0.106 0.000 1.593 23 c CB 2.593 44.995 42.510 -0.181 0.000 2.104 23 c HN 0.211 8.381 8.230 -0.100 0.000 0.476 24 D N 0.560 120.935 120.400 -0.042 0.000 2.478 24 D HA 0.136 4.760 4.640 -0.026 0.000 0.263 24 D C 1.171 177.454 176.300 -0.029 0.000 1.153 24 D CA -1.370 52.616 54.000 -0.023 0.000 1.038 24 D CB 1.538 42.340 40.800 0.003 0.000 1.120 24 D HN 0.676 9.021 8.370 -0.041 0.000 0.564 25 E N -0.545 119.643 120.200 -0.019 0.000 2.510 25 E HA -0.233 4.102 4.350 -0.024 0.000 0.202 25 E C -0.358 176.233 176.600 -0.014 0.000 1.072 25 E CA 1.834 58.223 56.400 -0.018 0.000 0.883 25 E CB -1.499 28.193 29.700 -0.013 0.000 0.818 25 E HN 0.481 8.832 8.360 -0.014 0.000 0.548 26 N N -1.870 116.823 118.700 -0.011 0.000 2.238 26 N HA 0.069 4.804 4.740 -0.008 0.000 0.235 26 N C -0.282 175.219 175.510 -0.016 0.000 1.209 26 N CA -0.374 52.672 53.050 -0.006 0.000 0.879 26 N CB 1.167 39.660 38.487 0.008 0.000 1.136 26 N HN -0.417 8.124 8.380 -0.010 -0.168 0.517 27 G N 0.015 108.792 108.800 -0.037 0.000 2.175 27 G HA2 -0.570 3.337 3.960 -0.089 0.000 0.265 27 G HA3 -0.570 3.353 3.960 -0.062 0.000 0.265 27 G C -0.851 173.995 174.900 -0.090 0.000 0.979 27 G CA 1.028 46.087 45.100 -0.069 0.000 0.663 27 G HN 0.512 8.621 8.290 -0.038 0.158 0.533 28 N N 0.048 118.725 118.700 -0.039 0.000 2.463 28 N HA 0.150 4.890 4.740 0.000 0.000 0.270 28 N C -0.736 174.771 175.510 -0.005 0.000 1.205 28 N CA 0.907 53.963 53.050 0.011 0.000 0.974 28 N CB 2.152 40.690 38.487 0.086 0.000 1.197 28 N HN -0.506 8.107 8.380 -0.019 -0.244 0.504 29 Y N -1.847 118.486 120.300 0.054 0.000 2.632 29 Y HA -0.143 4.576 4.550 0.042 -0.144 0.329 29 Y C 0.921 176.846 175.900 0.043 0.000 1.174 29 Y CA 1.663 59.799 58.100 0.059 0.000 1.469 29 Y CB -0.308 38.215 38.460 0.105 0.000 1.242 29 Y HN 0.344 8.884 8.280 0.434 0.000 0.540 30 L N 4.670 125.976 121.223 0.137 0.000 2.601 30 L HA -0.174 4.199 4.340 0.055 0.000 0.277 30 L C -0.827 176.096 176.870 0.088 0.000 1.219 30 L CA -0.345 54.539 54.840 0.074 0.000 0.915 30 L CB -0.324 41.747 42.059 0.020 0.000 1.160 30 L HN 0.013 8.183 8.230 0.106 0.124 0.494 31 P HA -0.147 4.476 4.420 0.055 -0.170 0.227 31 P C -1.167 176.149 177.300 0.026 0.000 1.145 31 P CA 1.469 64.594 63.100 0.042 0.000 0.769 31 P CB 0.035 31.750 31.700 0.024 0.000 0.769 32 L N -3.884 117.345 121.223 0.011 0.000 2.333 32 L HA 0.434 4.926 4.340 -0.002 -0.153 0.280 32 L C -1.331 175.481 176.870 -0.097 0.000 1.004 32 L CA -1.709 53.115 54.840 -0.027 0.000 0.820 32 L CB 2.582 44.624 42.059 -0.028 0.000 1.247 32 L HN -0.527 7.610 8.230 0.012 0.100 0.416 33 Q N 4.952 124.583 119.800 -0.281 0.000 2.377 33 Q HA 0.316 4.554 4.340 -0.170 0.000 0.271 33 Q C -2.043 173.561 176.000 -0.660 0.000 1.077 33 Q CA -2.295 53.270 55.803 -0.396 0.000 0.820 33 Q CB 4.105 32.617 28.738 -0.377 0.000 1.347 33 Q HN 1.023 9.071 8.270 -0.371 0.000 0.444 34 c N 0.896 119.292 118.600 -0.340 0.000 2.446 34 c HA 0.520 5.033 4.570 -0.328 -0.140 0.329 34 c C 0.220 174.370 174.090 0.100 0.000 1.166 34 c CA -0.315 55.897 56.329 -0.195 0.000 1.341 34 c CB 1.941 44.414 42.510 -0.061 0.000 1.970 34 c HN 0.722 8.846 8.230 -0.177 0.000 0.452 35 Y N 7.473 127.863 120.300 0.149 0.000 2.623 35 Y HA 0.029 4.921 4.550 0.571 0.000 0.341 35 Y C -0.354 175.719 175.900 0.290 0.000 1.292 35 Y CA -2.842 55.522 58.100 0.440 0.000 1.840 35 Y CB -1.746 37.083 38.460 0.614 0.000 1.865 35 Y HN 0.834 9.175 8.280 0.269 0.101 0.440 36 G N 2.576 111.651 108.800 0.458 0.000 2.503 36 G HA2 -0.457 3.621 3.960 0.195 0.000 0.221 36 G HA3 -0.457 3.678 3.960 0.291 0.000 0.221 36 G C 1.458 176.508 174.900 0.250 0.000 1.131 36 G CA 2.162 47.441 45.100 0.300 0.000 0.756 36 G HN -0.089 8.358 8.290 0.367 0.064 0.572 37 S N 1.716 117.625 115.700 0.348 0.000 2.440 37 S HA -0.265 4.259 4.470 0.089 0.000 0.240 37 S C 0.922 175.594 174.600 0.120 0.000 1.014 37 S CA 2.904 61.236 58.200 0.220 0.000 0.980 37 S CB 0.166 63.589 63.200 0.372 0.000 0.775 37 S HN -0.065 8.565 8.310 0.556 0.013 0.499 38 I N -10.306 110.320 120.570 0.093 0.000 4.240 38 I HA 0.388 4.572 4.170 0.023 0.000 0.331 38 I C 0.055 176.274 176.117 0.169 0.000 1.381 38 I CA -1.036 60.280 61.300 0.028 0.000 1.136 38 I CB 0.905 38.780 38.000 -0.208 0.000 1.137 38 I HN -0.170 8.024 8.210 0.202 0.137 0.411 39 G N 0.419 109.320 108.800 0.169 0.000 2.155 39 G HA2 -0.445 3.550 3.960 0.059 0.000 0.257 39 G HA3 -0.445 3.544 3.960 0.048 0.000 0.257 39 G C -0.343 174.613 174.900 0.094 0.000 0.983 39 G CA 0.959 46.118 45.100 0.098 0.000 0.676 39 G HN -0.294 7.951 8.290 0.178 0.151 0.528 40 Y N 0.715 121.038 120.300 0.039 0.000 2.301 40 Y HA 0.260 4.959 4.550 0.039 -0.126 0.328 40 Y C -0.863 175.080 175.900 0.072 0.000 1.242 40 Y CA 0.472 58.626 58.100 0.090 0.000 1.323 40 Y CB 1.586 40.161 38.460 0.191 0.000 1.266 40 Y HN -0.940 7.543 8.280 0.420 0.049 0.527 41 c N -2.159 116.533 118.600 0.153 0.000 3.154 41 c HA 0.851 5.387 4.570 -0.258 -0.121 0.312 41 c C -1.819 172.516 174.090 0.408 0.000 1.349 41 c CA -1.157 55.162 56.329 -0.018 0.000 1.518 41 c CB 3.924 46.254 42.510 -0.300 0.000 1.934 41 c HN 0.916 9.230 8.230 0.140 0.000 0.462 42 W N -3.761 117.737 121.300 0.331 0.000 3.075 42 W HA 0.570 5.716 4.660 0.567 -0.146 0.334 42 W C -2.303 174.410 176.519 0.323 0.000 1.243 42 W CA -2.438 55.146 57.345 0.398 0.000 1.170 42 W CB 1.012 30.567 29.460 0.157 0.000 1.452 42 W HN 0.829 8.729 8.180 -0.467 0.000 0.572 43 c N 0.860 119.683 118.600 0.372 0.000 2.459 43 c HA 0.691 5.482 4.570 0.127 -0.146 0.374 43 c C -0.267 173.914 174.090 0.150 0.000 1.241 43 c CA -0.043 56.379 56.329 0.155 0.000 2.352 43 c CB 0.218 42.736 42.510 0.012 0.000 2.490 43 c HN 0.502 8.923 8.230 0.320 0.000 0.583 44 V N -3.157 116.778 119.914 0.034 0.000 3.040 44 V HA 0.964 5.244 4.120 -0.009 -0.165 0.312 44 V C -0.965 175.040 176.094 -0.149 0.000 1.115 44 V CA -3.389 58.915 62.300 0.006 0.000 0.998 44 V CB 2.745 34.659 31.823 0.151 0.000 1.042 44 V HN 0.729 8.795 8.190 0.006 0.127 0.433 45 F N 1.532 121.533 119.950 0.084 0.000 2.403 45 F HA 0.249 4.819 4.527 0.072 0.000 0.320 45 F C -0.628 175.228 175.800 0.093 0.000 1.176 45 F CA -0.421 57.621 58.000 0.070 0.000 1.206 45 F CB -1.258 37.768 39.000 0.043 0.000 1.235 45 F HN 0.633 9.015 8.300 0.137 0.000 0.565 46 P HA -0.210 4.509 4.420 0.234 -0.158 0.218 46 P C 0.257 177.743 177.300 0.311 0.000 1.146 46 P CA 2.493 65.739 63.100 0.245 0.000 0.813 46 P CB 0.201 32.010 31.700 0.182 0.000 0.778 47 N N -5.847 113.006 118.700 0.255 0.000 2.515 47 N HA -0.236 4.686 4.740 0.303 0.000 0.185 47 N C 0.634 176.135 175.510 -0.014 0.000 1.109 47 N CA 0.652 53.830 53.050 0.213 0.000 0.903 47 N CB -1.199 37.359 38.487 0.119 0.000 0.969 47 N HN -0.031 8.457 8.380 0.244 0.039 0.450 48 G N -1.224 107.467 108.800 -0.181 0.000 2.176 48 G HA2 -0.344 3.281 3.960 -0.559 0.000 0.232 48 G HA3 -0.344 2.626 3.960 -1.651 0.000 0.232 48 G C -0.173 174.600 174.900 -0.212 0.000 0.986 48 G CA -0.123 44.552 45.100 -0.708 0.000 0.643 48 G HN 0.189 8.358 8.290 0.095 0.177 0.522 49 T N 3.478 118.038 114.554 0.011 0.000 2.870 49 T HA -0.172 4.179 4.350 0.002 0.000 0.300 49 T C -0.518 174.299 174.700 0.195 0.000 0.989 49 T CA 1.006 63.171 62.100 0.108 0.000 1.139 49 T CB 0.589 69.565 68.868 0.179 0.000 0.920 49 T HN -0.210 8.319 8.240 0.075 -0.245 0.537 50 E N 7.583 127.828 120.200 0.076 0.000 2.452 50 E HA -0.151 4.501 4.350 0.203 -0.180 0.261 50 E C -0.322 176.316 176.600 0.064 0.000 0.987 50 E CA 0.709 57.140 56.400 0.052 0.000 0.926 50 E CB 0.601 30.166 29.700 -0.224 0.000 0.934 50 E HN 0.300 8.644 8.360 -0.026 0.000 0.452 51 V N 8.255 128.127 119.914 -0.069 0.000 2.427 51 V HA 0.175 4.246 4.120 -0.083 0.000 0.268 51 V C -1.744 174.336 176.094 -0.023 0.000 1.046 51 V CA -2.368 59.837 62.300 -0.158 0.000 0.970 51 V CB 0.240 31.847 31.823 -0.360 0.000 1.001 51 V HN 0.599 8.673 8.190 -0.007 0.111 0.476 52 P HA -0.284 4.303 4.420 -0.002 -0.168 0.261 52 P C -0.490 176.803 177.300 -0.012 0.000 1.165 52 P CA 1.312 64.420 63.100 0.014 0.000 0.759 52 P CB -0.100 31.621 31.700 0.035 0.000 0.772 53 N N -2.306 116.384 118.700 -0.017 0.000 2.778 53 N HA -0.380 4.355 4.740 -0.007 0.000 0.249 53 N C 0.393 175.883 175.510 -0.033 0.000 1.069 53 N CA 2.095 55.135 53.050 -0.016 0.000 0.831 53 N CB -1.664 36.814 38.487 -0.015 0.000 1.142 53 N HN 0.653 9.019 8.380 -0.022 0.000 0.573 54 T N -6.563 107.963 114.554 -0.046 0.000 3.023 54 T HA -0.140 4.052 4.350 -0.264 0.000 0.266 54 T C 0.560 175.276 174.700 0.027 0.000 1.093 54 T CA 0.820 62.830 62.100 -0.150 0.000 1.129 54 T CB 0.846 69.585 68.868 -0.216 0.000 0.899 54 T HN -0.409 7.916 8.240 -0.020 -0.096 0.491 55 R N 4.230 124.842 120.500 0.187 0.000 2.633 55 R HA -0.317 4.587 4.340 0.605 -0.200 0.357 55 R C -1.123 175.376 176.300 0.331 0.000 0.923 55 R CA 1.338 57.651 56.100 0.355 0.000 1.046 55 R CB -0.885 29.520 30.300 0.175 0.000 0.924 55 R HN -0.621 7.942 8.270 0.107 -0.229 0.413 56 S N 3.883 119.795 115.700 0.354 0.000 2.685 56 S HA 0.322 4.799 4.470 0.011 0.000 0.282 56 S C -0.005 174.319 174.600 -0.460 0.000 1.159 56 S CA -1.484 56.742 58.200 0.044 0.000 0.833 56 S CB 1.915 65.195 63.200 0.134 0.000 1.151 56 S HN 0.827 9.441 8.310 0.507 0.000 0.485 57 R N 0.132 120.222 120.500 -0.684 0.000 2.377 57 R HA -0.112 3.265 4.340 -1.605 0.000 0.207 57 R C -0.552 175.468 176.300 -0.466 0.000 1.075 57 R CA 1.258 56.857 56.100 -0.836 0.000 1.035 57 R CB 0.020 30.059 30.300 -0.435 0.000 0.857 57 R HN 0.302 8.350 8.270 -0.370 0.000 0.475 58 G N -5.042 103.552 108.800 -0.343 0.000 2.428 58 G HA2 0.060 3.866 3.960 -0.478 0.000 0.304 58 G HA3 0.060 3.826 3.960 -0.324 0.000 0.304 58 G C -2.324 172.318 174.900 -0.431 0.000 1.303 58 G CA -0.696 44.173 45.100 -0.386 0.000 0.825 58 G HN -0.691 7.329 8.290 -0.271 0.107 0.484 59 H N -0.983 117.907 119.070 -0.299 0.000 2.895 59 H HA -0.070 4.107 4.556 -0.631 0.000 0.371 59 H C -0.819 174.203 175.328 -0.510 0.000 1.219 59 H CA 0.769 56.544 56.048 -0.455 0.000 1.431 59 H CB 0.583 30.211 29.762 -0.224 0.000 1.414 59 H HN 0.059 7.875 8.280 -0.773 0.000 0.617 60 H N -2.936 116.200 119.070 0.111 0.000 2.990 60 H HA 0.070 4.653 4.556 0.046 0.000 0.336 60 H C -0.827 174.516 175.328 0.024 0.000 1.306 60 H CA -1.211 54.867 56.048 0.049 0.000 1.118 60 H CB 1.527 31.308 29.762 0.031 0.000 1.856 60 H HN 0.087 8.178 8.280 -0.316 0.000 0.538 61 N N 1.768 120.558 118.700 0.150 0.000 3.303 61 N HA 0.047 4.811 4.740 0.040 0.000 0.304 61 N C -0.469 175.078 175.510 0.062 0.000 1.302 61 N CA 0.273 53.364 53.050 0.069 0.000 1.213 61 N CB -1.574 36.941 38.487 0.046 0.000 1.481 61 N HN 0.129 8.608 8.380 0.165 0.000 0.546 62 c N -1.170 117.476 118.600 0.075 0.000 2.705 62 c HA 0.020 4.611 4.570 0.036 0.000 0.348 62 c C 2.026 176.128 174.090 0.019 0.000 1.386 62 c CA -0.801 55.556 56.329 0.047 0.000 2.361 62 c CB 0.490 43.035 42.510 0.059 0.000 2.486 62 c HN -0.347 7.871 8.230 0.095 0.069 0.728 63 S N 2.236 117.940 115.700 0.007 0.000 3.054 63 S HA -0.186 4.292 4.470 0.014 0.000 0.243 63 S C 0.387 174.997 174.600 0.017 0.000 1.013 63 S CA 0.537 58.745 58.200 0.013 0.000 1.119 63 S CB -1.620 61.589 63.200 0.015 0.000 0.838 63 S HN 0.582 8.887 8.310 -0.008 0.000 0.505 64 E N 1.476 121.683 120.200 0.011 0.000 2.510 64 E HA -0.275 4.083 4.350 0.014 0.000 0.202 64 E C -0.282 176.321 176.600 0.006 0.000 1.072 64 E CA 0.542 56.946 56.400 0.007 0.000 0.883 64 E CB -0.477 29.219 29.700 -0.006 0.000 0.818 64 E HN 0.114 8.354 8.360 0.009 0.126 0.548 65 S N 0.000 115.706 115.700 0.009 0.000 0.000 65 S HA 0.000 4.476 4.470 0.009 0.000 0.000 65 S CA 0.000 58.206 58.200 0.010 0.000 0.000 65 S CB 0.000 63.211 63.200 0.018 0.000 0.000 65 S HN 0.000 8.147 8.310 0.013 0.171 0.000