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 2ddi_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAEAEFTDAc VLPAVQGPcR GWEPRWAYSP LLQQcHPFVY GGcEGNGNNF DATA SEQUENCE HSREScEDAc PVVDHHHHHH 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 E HA 0.000 4.178 4.350 -0.286 0.000 0.000 1 E C 0.000 176.228 176.600 -0.620 0.000 0.000 1 E CA 0.000 56.155 56.400 -0.409 0.000 0.000 1 E CB 0.000 29.591 29.700 -0.181 0.000 0.000 2 A N 0.647 123.274 122.820 -0.321 0.000 2.407 2 A HA -0.083 4.034 4.320 -0.339 0.000 0.257 2 A C 0.379 177.760 177.584 -0.338 0.000 1.131 2 A CA 0.066 51.928 52.037 -0.293 0.000 0.803 2 A CB 0.586 19.531 19.000 -0.091 0.000 1.083 2 A HN 0.165 8.199 8.150 -0.194 0.000 0.512 3 E N -2.975 117.069 120.200 -0.261 0.000 2.274 3 E HA -0.222 3.930 4.350 -0.331 0.000 0.194 3 E C -0.224 176.453 176.600 0.128 0.000 0.996 3 E CA 2.255 58.581 56.400 -0.124 0.000 0.840 3 E CB -0.107 29.549 29.700 -0.073 0.000 0.772 3 E HN 0.308 8.486 8.360 -0.303 0.000 0.491 4 A N -1.152 121.690 122.820 0.036 0.000 2.376 4 A HA 0.084 4.465 4.320 0.101 0.000 0.298 4 A C -0.803 176.824 177.584 0.072 0.000 1.271 4 A CA 0.174 52.246 52.037 0.058 0.000 0.926 4 A CB -0.627 18.352 19.000 -0.034 0.000 1.141 4 A HN -0.174 7.917 8.150 -0.032 0.039 0.539 5 E N 2.658 122.944 120.200 0.143 0.000 2.453 5 E HA 0.022 4.401 4.350 0.048 0.000 0.211 5 E C -0.020 176.643 176.600 0.104 0.000 0.897 5 E CA -0.182 56.287 56.400 0.114 0.000 1.063 5 E CB 1.158 30.964 29.700 0.177 0.000 1.080 5 E HN 0.251 8.728 8.360 0.194 0.000 0.512 6 F N 2.232 122.189 119.950 0.012 0.000 2.484 6 F HA 0.047 4.575 4.527 0.002 0.000 0.360 6 F C -0.825 174.971 175.800 -0.006 0.000 1.101 6 F CA 0.138 58.137 58.000 -0.002 0.000 1.251 6 F CB 0.869 39.861 39.000 -0.014 0.000 1.132 6 F HN -0.508 7.959 8.300 0.279 0.000 0.570 7 T N 8.871 123.001 114.554 -0.706 0.000 2.978 7 T HA -0.053 4.189 4.350 -0.181 0.000 0.278 7 T C -0.918 173.570 174.700 -0.352 0.000 0.945 7 T CA 0.496 62.347 62.100 -0.415 0.000 1.070 7 T CB -0.188 68.471 68.868 -0.349 0.000 0.948 7 T HN 0.078 7.646 8.240 -1.120 0.000 0.617 8 D N 6.304 126.717 120.400 0.022 0.000 2.383 8 D HA -0.005 4.812 4.640 0.295 0.000 0.248 8 D C 1.340 177.680 176.300 0.066 0.000 1.170 8 D CA -1.099 53.004 54.000 0.170 0.000 0.977 8 D CB 2.094 43.008 40.800 0.190 0.000 1.120 8 D HN -0.550 7.848 8.370 0.046 0.000 0.481 9 A N 1.588 124.460 122.820 0.087 0.000 1.986 9 A HA -0.259 4.079 4.320 0.030 0.000 0.220 9 A C 1.665 179.305 177.584 0.093 0.000 1.171 9 A CA 2.822 54.896 52.037 0.062 0.000 0.640 9 A CB -0.578 18.450 19.000 0.046 0.000 0.811 9 A HN 0.491 8.713 8.150 0.120 0.000 0.451 10 c N -4.707 113.970 118.600 0.129 0.000 2.419 10 c HA -0.288 4.612 4.570 0.292 -0.155 0.281 10 c C 1.259 175.456 174.090 0.178 0.000 1.336 10 c CA 2.132 58.555 56.329 0.157 0.000 1.770 10 c CB -1.243 41.222 42.510 -0.075 0.000 1.929 10 c HN -0.006 8.666 8.230 0.114 -0.374 0.509 11 V N -1.787 118.184 119.914 0.096 0.000 2.719 11 V HA -0.060 4.174 4.120 0.190 0.000 0.252 11 V C 0.460 176.591 176.094 0.061 0.000 1.065 11 V CA 1.461 63.821 62.300 0.100 0.000 1.086 11 V CB -0.255 31.584 31.823 0.027 0.000 0.700 11 V HN -0.434 7.634 8.190 0.051 0.153 0.467 12 L N 1.177 122.420 121.223 0.035 0.000 2.367 12 L HA 0.217 4.555 4.340 -0.003 0.000 0.275 12 L C -2.245 174.623 176.870 -0.004 0.000 1.129 12 L CA -2.610 52.234 54.840 0.006 0.000 0.839 12 L CB 0.341 42.396 42.059 -0.007 0.000 1.133 12 L HN -0.597 7.477 8.230 0.046 0.184 0.453 13 P HA -0.007 4.385 4.420 -0.047 0.000 0.267 13 P C -0.741 176.502 177.300 -0.095 0.000 1.201 13 P CA -0.024 63.048 63.100 -0.047 0.000 0.775 13 P CB 0.459 32.142 31.700 -0.028 0.000 0.854 14 A N 1.354 124.052 122.820 -0.203 0.000 2.252 14 A HA 0.086 4.274 4.320 -0.220 0.000 0.305 14 A C -1.546 175.990 177.584 -0.080 0.000 1.097 14 A CA -0.543 51.306 52.037 -0.314 0.000 0.849 14 A CB 1.335 19.694 19.000 -1.067 0.000 1.142 14 A HN 0.124 8.154 8.150 -0.200 0.000 0.499 15 V N -1.270 118.708 119.914 0.107 0.000 2.925 15 V HA 0.168 4.388 4.120 0.168 0.000 0.311 15 V C 0.160 176.522 176.094 0.445 0.000 1.104 15 V CA -1.592 60.840 62.300 0.220 0.000 0.954 15 V CB 3.316 35.232 31.823 0.155 0.000 1.022 15 V HN -0.101 8.183 8.190 0.157 0.000 0.427 16 Q N 0.668 120.682 119.800 0.356 0.000 2.008 16 Q HA -0.100 4.515 4.340 0.458 0.000 0.196 16 Q C 0.542 176.704 176.000 0.270 0.000 0.973 16 Q CA 1.659 57.677 55.803 0.359 0.000 0.826 16 Q CB 0.833 29.736 28.738 0.275 0.000 0.894 16 Q HN 0.538 8.956 8.270 0.246 0.000 0.439 17 G N -4.320 104.606 108.800 0.210 0.000 2.479 17 G HA2 -0.143 3.932 3.960 0.135 0.000 0.686 17 G HA3 -0.143 3.943 3.960 0.095 -0.069 0.686 17 G C -2.574 172.389 174.900 0.106 0.000 1.295 17 G CA -0.887 44.294 45.100 0.134 0.000 0.922 17 G HN -0.607 7.804 8.290 0.201 0.000 0.582 18 P HA 0.104 4.565 4.420 0.068 0.000 0.237 18 P C -0.052 177.249 177.300 0.002 0.000 1.178 18 P CA 0.375 63.501 63.100 0.042 0.000 0.766 18 P CB 0.571 32.285 31.700 0.024 0.000 0.876 19 c N 0.283 118.848 118.600 -0.060 0.000 2.640 19 c HA -0.012 4.458 4.570 -0.167 0.000 0.330 19 c C 0.771 174.652 174.090 -0.348 0.000 1.416 19 c CA 0.766 56.977 56.329 -0.197 0.000 2.396 19 c CB 0.698 43.045 42.510 -0.272 0.000 2.330 19 c HN -0.304 7.827 8.230 -0.044 0.073 0.704 20 R N -0.591 119.550 120.500 -0.598 0.000 2.531 20 R HA 0.244 3.940 4.340 -1.073 0.000 0.316 20 R C -0.488 174.965 176.300 -1.412 0.000 0.955 20 R CA -0.582 54.986 56.100 -0.887 0.000 1.120 20 R CB 0.682 30.772 30.300 -0.350 0.000 1.361 20 R HN 0.376 8.348 8.270 -0.497 0.000 0.534 21 G N -2.183 105.910 108.800 -1.178 0.000 2.425 21 G HA2 0.128 3.575 3.960 -0.855 0.000 0.302 21 G HA3 0.128 3.749 3.960 -0.564 0.000 0.302 21 G C -2.171 172.099 174.900 -1.051 0.000 1.159 21 G CA -0.670 43.871 45.100 -0.931 0.000 0.865 21 G HN -0.310 7.374 8.290 -1.010 0.000 0.515 22 W N -0.609 120.629 121.300 -0.104 0.000 2.463 22 W HA 0.589 5.344 4.660 -0.149 -0.185 0.316 22 W C -1.032 175.422 176.519 -0.108 0.000 1.004 22 W CA -2.287 54.989 57.345 -0.114 0.000 1.309 22 W CB 2.327 31.739 29.460 -0.080 0.000 1.288 22 W HN 0.146 8.159 8.180 -0.278 0.000 0.423 23 E N 5.404 125.644 120.200 0.067 0.000 2.081 23 E HA 0.502 4.873 4.350 0.035 0.000 0.276 23 E C -1.948 174.661 176.600 0.016 0.000 0.950 23 E CA -4.044 52.374 56.400 0.031 0.000 0.776 23 E CB 1.636 31.332 29.700 -0.008 0.000 1.094 23 E HN 0.629 8.914 8.360 0.056 0.109 0.402 24 P HA 0.339 4.835 4.420 -0.194 -0.192 0.271 24 P C -0.703 176.534 177.300 -0.104 0.000 1.226 24 P CA -0.155 62.888 63.100 -0.095 0.000 0.765 24 P CB 0.680 32.360 31.700 -0.033 0.000 0.835 25 R N 1.487 121.786 120.500 -0.335 0.000 2.987 25 R HA 0.461 4.856 4.340 0.092 0.000 0.248 25 R C -1.691 174.581 176.300 -0.045 0.000 1.264 25 R CA -2.450 53.541 56.100 -0.181 0.000 1.026 25 R CB 4.338 34.423 30.300 -0.359 0.000 1.286 25 R HN 0.486 8.407 8.270 -0.582 0.000 0.483 26 W N -3.130 118.346 121.300 0.293 0.000 2.666 26 W HA 0.332 5.369 4.660 0.360 -0.160 0.334 26 W C -1.491 175.297 176.519 0.450 0.000 1.051 26 W CA -1.007 56.559 57.345 0.368 0.000 1.224 26 W CB 3.777 33.374 29.460 0.229 0.000 1.405 26 W HN 0.322 8.723 8.180 0.526 0.095 0.513 27 A N 0.485 123.455 122.820 0.250 0.000 2.475 27 A HA 0.657 5.346 4.320 0.393 -0.132 0.301 27 A C -2.510 174.994 177.584 -0.133 0.000 1.059 27 A CA -1.835 50.196 52.037 -0.010 0.000 0.710 27 A CB 3.847 22.478 19.000 -0.614 0.000 1.288 27 A HN 1.015 9.180 8.150 0.024 0.000 0.408 28 Y N 2.248 122.506 120.300 -0.070 0.000 2.319 28 Y HA -0.142 4.351 4.550 -0.095 0.000 0.328 28 Y C -1.229 174.627 175.900 -0.074 0.000 1.133 28 Y CA 1.305 59.349 58.100 -0.092 0.000 1.265 28 Y CB 1.374 39.786 38.460 -0.079 0.000 1.218 28 Y HN 0.074 8.864 8.280 0.315 -0.321 0.508 29 S N 6.715 122.138 115.700 -0.461 0.000 2.566 29 S HA 0.523 4.971 4.470 -0.038 0.000 0.324 29 S C -1.220 173.137 174.600 -0.404 0.000 1.081 29 S CA -3.298 54.767 58.200 -0.224 0.000 1.105 29 S CB 1.119 64.326 63.200 0.012 0.000 0.981 29 S HN 0.551 8.196 8.310 -0.926 0.109 0.464 30 P HA -0.114 4.401 4.420 0.158 0.000 0.219 30 P C 1.209 178.501 177.300 -0.015 0.000 1.150 30 P CA 1.735 64.884 63.100 0.080 0.000 0.814 30 P CB 0.222 32.031 31.700 0.182 0.000 0.787 31 L N -3.099 118.109 121.223 -0.027 0.000 2.265 31 L HA -0.173 4.156 4.340 -0.020 0.000 0.215 31 L C 0.926 177.769 176.870 -0.045 0.000 1.117 31 L CA 2.115 56.937 54.840 -0.029 0.000 0.782 31 L CB -0.271 41.773 42.059 -0.025 0.000 0.914 31 L HN -0.072 8.150 8.230 -0.014 0.000 0.441 32 L N -3.133 118.042 121.223 -0.081 0.000 2.664 32 L HA 0.069 4.379 4.340 -0.049 0.000 0.233 32 L C -0.243 176.563 176.870 -0.107 0.000 1.113 32 L CA -0.772 54.020 54.840 -0.079 0.000 0.896 32 L CB 0.950 42.972 42.059 -0.062 0.000 1.163 32 L HN -0.556 7.427 8.230 -0.121 0.175 0.497 33 Q N -1.662 118.047 119.800 -0.151 0.000 2.435 33 Q HA -0.534 3.743 4.340 -0.106 0.000 0.286 33 Q C -1.352 174.522 176.000 -0.210 0.000 1.229 33 Q CA 1.558 57.293 55.803 -0.114 0.000 0.884 33 Q CB -1.500 27.267 28.738 0.047 0.000 1.245 33 Q HN -0.410 7.559 8.270 -0.148 0.211 0.488 34 Q N -4.508 114.988 119.800 -0.508 0.000 2.687 34 Q HA 0.237 4.567 4.340 -0.156 -0.084 0.295 34 Q C -2.350 173.408 176.000 -0.404 0.000 0.920 34 Q CA -0.562 55.056 55.803 -0.308 0.000 0.766 34 Q CB 4.718 33.409 28.738 -0.079 0.000 1.467 34 Q HN -0.318 7.522 8.270 -0.710 0.005 0.415 35 c N -0.826 117.723 118.600 -0.085 0.000 2.364 35 c HA 0.705 5.362 4.570 -0.117 -0.157 0.356 35 c C -0.800 173.466 174.090 0.294 0.000 1.201 35 c CA -0.831 55.535 56.329 0.061 0.000 2.227 35 c CB 1.081 43.709 42.510 0.196 0.000 2.387 35 c HN 0.589 9.209 8.230 0.008 -0.385 0.546 36 H N -0.555 118.680 119.070 0.274 0.000 2.961 36 H HA 0.511 5.161 4.556 0.157 0.000 0.371 36 H C -3.104 171.993 175.328 -0.385 0.000 1.190 36 H CA -2.445 53.625 56.048 0.037 0.000 1.138 36 H CB 0.580 30.318 29.762 -0.040 0.000 1.816 36 H HN 0.922 9.044 8.280 -0.263 0.000 0.551 37 P HA 0.401 4.083 4.420 -1.489 -0.155 0.272 37 P C -1.412 175.868 177.300 -0.034 0.000 1.240 37 P CA -0.183 62.330 63.100 -0.979 0.000 0.791 37 P CB 0.701 31.843 31.700 -0.930 0.000 0.978 38 F N -3.544 116.272 119.950 -0.223 0.000 2.713 38 F HA 0.214 4.717 4.527 -0.041 0.000 0.311 38 F C -2.722 173.070 175.800 -0.013 0.000 1.141 38 F CA -1.609 56.367 58.000 -0.041 0.000 0.939 38 F CB 1.755 40.796 39.000 0.069 0.000 1.325 38 F HN 0.474 8.624 8.300 -0.251 0.000 0.453 39 V N 0.996 120.862 119.914 -0.079 0.000 2.461 39 V HA -0.078 3.939 4.120 -0.172 0.000 0.275 39 V C -1.417 174.598 176.094 -0.131 0.000 1.047 39 V CA 0.515 62.730 62.300 -0.143 0.000 0.955 39 V CB -0.550 31.188 31.823 -0.142 0.000 0.988 39 V HN 0.019 8.296 8.190 0.145 0.000 0.471 40 Y N 7.963 128.065 120.300 -0.330 0.000 2.621 40 Y HA 0.267 4.854 4.550 0.061 0.000 0.334 40 Y C -1.612 174.364 175.900 0.128 0.000 1.074 40 Y CA -1.927 56.087 58.100 -0.143 0.000 1.149 40 Y CB 4.199 42.407 38.460 -0.420 0.000 1.302 40 Y HN 0.710 8.822 8.280 -0.107 0.104 0.501 41 G N -0.963 107.348 108.800 -0.814 0.000 3.228 41 G HA2 0.098 4.107 3.960 -0.297 0.000 0.245 41 G HA3 0.098 3.934 3.960 -0.281 -0.044 0.245 41 G C -1.001 173.450 174.900 -0.748 0.000 1.051 41 G CA -1.151 43.627 45.100 -0.537 0.000 0.809 41 G HN 0.251 7.831 8.290 -1.184 0.000 0.531 42 G N -1.527 106.473 108.800 -1.334 0.000 2.205 42 G HA2 -0.397 3.421 3.960 -0.236 0.000 0.261 42 G HA3 -0.397 3.376 3.960 -0.311 0.000 0.261 42 G C -0.239 174.548 174.900 -0.189 0.000 0.980 42 G CA 0.812 45.603 45.100 -0.515 0.000 0.632 42 G HN 0.070 6.473 8.290 -3.146 0.000 0.533 43 c N -2.646 115.826 118.600 -0.213 0.000 2.857 43 c HA 0.322 4.911 4.570 0.032 0.000 0.397 43 c C -0.144 174.010 174.090 0.106 0.000 1.558 43 c CA -3.360 52.955 56.329 -0.023 0.000 1.694 43 c CB 2.593 45.069 42.510 -0.057 0.000 2.120 43 c HN -0.468 7.414 8.230 -0.417 0.098 0.475 44 E N 1.870 122.132 120.200 0.104 0.000 2.975 44 E HA -0.265 4.163 4.350 0.131 0.000 0.269 44 E C -0.211 176.515 176.600 0.210 0.000 0.905 44 E CA 2.135 58.616 56.400 0.134 0.000 0.967 44 E CB 0.063 29.812 29.700 0.082 0.000 0.925 44 E HN 0.396 8.792 8.360 0.059 0.000 0.507 45 G N 0.241 109.174 108.800 0.221 0.000 2.548 45 G HA2 -0.013 4.083 3.960 0.227 0.000 0.301 45 G HA3 -0.013 4.182 3.960 0.392 0.000 0.301 45 G C -1.919 173.047 174.900 0.110 0.000 1.349 45 G CA -0.519 44.727 45.100 0.244 0.000 0.792 45 G HN -0.220 8.166 8.290 0.159 0.000 0.481 46 N N 0.401 119.141 118.700 0.066 0.000 2.447 46 N HA 0.190 4.937 4.740 0.012 0.000 0.271 46 N C 0.995 176.470 175.510 -0.059 0.000 1.226 46 N CA -0.446 52.606 53.050 0.004 0.000 0.980 46 N CB 0.456 38.939 38.487 -0.008 0.000 1.206 46 N HN 0.032 8.472 8.380 0.099 0.000 0.558 47 G N -1.658 107.101 108.800 -0.069 0.000 2.650 47 G HA2 -0.104 3.765 3.960 -0.150 0.000 0.214 47 G HA3 -0.104 3.806 3.960 -0.083 0.000 0.214 47 G C -0.243 174.529 174.900 -0.213 0.000 1.136 47 G CA 0.327 45.352 45.100 -0.124 0.000 0.789 47 G HN 0.335 8.602 8.290 -0.039 0.000 0.536 48 N N 1.033 119.647 118.700 -0.143 0.000 2.971 48 N HA -0.161 4.548 4.740 -0.051 0.000 0.294 48 N C -1.539 173.843 175.510 -0.214 0.000 1.210 48 N CA -0.242 52.741 53.050 -0.111 0.000 1.157 48 N CB -1.537 36.939 38.487 -0.019 0.000 1.450 48 N HN 0.029 8.290 8.380 -0.099 0.059 0.527 49 N N 2.850 121.242 118.700 -0.513 0.000 2.549 49 N HA 0.069 4.957 4.740 0.086 -0.097 0.290 49 N C -2.718 172.289 175.510 -0.838 0.000 1.122 49 N CA -0.083 52.742 53.050 -0.374 0.000 0.885 49 N CB 1.309 39.544 38.487 -0.419 0.000 1.455 49 N HN -0.310 7.498 8.380 -0.889 0.039 0.521 50 F N 1.362 121.274 119.950 -0.064 0.000 2.598 50 F HA 0.220 4.410 4.527 -0.561 0.000 0.327 50 F C 0.251 175.919 175.800 -0.220 0.000 1.057 50 F CA -1.855 56.009 58.000 -0.227 0.000 0.957 50 F CB 3.285 42.301 39.000 0.027 0.000 1.278 50 F HN 0.820 9.165 8.300 0.243 0.101 0.484 51 H N -0.632 118.629 119.070 0.318 0.000 2.562 51 H HA 0.154 4.835 4.556 0.208 0.000 0.267 51 H C -0.301 175.148 175.328 0.202 0.000 0.959 51 H CA 0.977 57.156 56.048 0.218 0.000 1.204 51 H CB 1.734 31.573 29.762 0.128 0.000 1.430 51 H HN 0.049 8.279 8.280 -0.083 0.000 0.545 52 S N -2.534 113.238 115.700 0.120 0.000 2.636 52 S HA 0.156 4.346 4.470 -0.467 0.000 0.266 52 S C -0.862 173.134 174.600 -1.006 0.000 1.147 52 S CA -0.829 57.128 58.200 -0.404 0.000 0.815 52 S CB 2.368 65.473 63.200 -0.159 0.000 1.119 52 S HN -0.750 7.630 8.310 0.189 0.042 0.470 53 R N 0.965 120.470 120.500 -1.660 0.000 2.073 53 R HA -0.239 3.184 4.340 -1.529 0.000 0.234 53 R C 1.771 177.730 176.300 -0.570 0.000 1.134 53 R CA 2.844 58.086 56.100 -1.429 0.000 0.952 53 R CB -0.872 28.629 30.300 -1.332 0.000 0.850 53 R HN 0.593 8.018 8.270 -1.409 0.000 0.433 54 E N -1.502 118.455 120.200 -0.404 0.000 2.026 54 E HA -0.385 3.857 4.350 -0.181 0.000 0.206 54 E C 1.765 178.272 176.600 -0.155 0.000 1.028 54 E CA 3.647 59.921 56.400 -0.211 0.000 0.845 54 E CB -0.589 29.019 29.700 -0.152 0.000 0.772 54 E HN 0.434 8.522 8.360 -0.453 0.000 0.462 55 S N -0.796 114.855 115.700 -0.081 0.000 2.402 55 S HA -0.311 4.176 4.470 0.028 0.000 0.233 55 S C 2.444 176.954 174.600 -0.151 0.000 1.030 55 S CA 3.242 61.465 58.200 0.038 0.000 1.003 55 S CB -0.775 62.610 63.200 0.309 0.000 0.813 55 S HN -0.368 7.903 8.310 -0.066 0.000 0.477 56 c N 3.361 121.751 118.600 -0.350 0.000 2.489 56 c HA -0.313 2.950 4.570 -2.178 0.000 0.279 56 c C 1.726 175.496 174.090 -0.532 0.000 1.266 56 c CA 3.102 58.902 56.329 -0.882 0.000 1.707 56 c CB -1.871 40.420 42.510 -0.365 0.000 2.059 56 c HN -0.433 7.623 8.230 -0.228 0.037 0.481 57 E N 0.183 120.235 120.200 -0.248 0.000 2.150 57 E HA -0.354 3.961 4.350 -0.059 0.000 0.193 57 E C 1.789 178.302 176.600 -0.144 0.000 0.985 57 E CA 2.717 59.045 56.400 -0.119 0.000 0.814 57 E CB -0.100 29.571 29.700 -0.048 0.000 0.752 57 E HN -0.113 8.102 8.360 -0.243 0.000 0.466 58 D N -1.148 119.161 120.400 -0.151 0.000 2.144 58 D HA -0.248 4.345 4.640 -0.078 0.000 0.199 58 D C 1.258 177.485 176.300 -0.122 0.000 0.984 58 D CA 2.787 56.724 54.000 -0.104 0.000 0.834 58 D CB 0.073 40.836 40.800 -0.062 0.000 0.955 58 D HN 0.094 8.258 8.370 -0.167 0.106 0.465 59 A N -2.012 120.682 122.820 -0.210 0.000 1.898 59 A HA -0.143 4.143 4.320 -0.056 0.000 0.216 59 A C 0.501 177.951 177.584 -0.223 0.000 1.181 59 A CA 1.953 53.885 52.037 -0.175 0.000 0.620 59 A CB 0.628 19.499 19.000 -0.214 0.000 0.819 59 A HN -0.422 7.345 8.150 -0.325 0.188 0.442 60 c N -2.216 116.174 118.600 -0.351 0.000 2.816 60 c HA 0.411 4.790 4.570 -0.319 0.000 0.255 60 c C -2.138 171.794 174.090 -0.262 0.000 1.141 60 c CA -2.592 53.468 56.329 -0.449 0.000 1.554 60 c CB -1.090 40.811 42.510 -1.014 0.000 1.778 60 c HN -0.283 7.715 8.230 -0.386 0.000 0.429 61 P HA 0.189 4.675 4.420 -0.008 -0.070 0.276 61 P C -1.416 175.896 177.300 0.020 0.000 1.252 61 P CA -0.668 62.411 63.100 -0.034 0.000 0.802 61 P CB 0.930 32.607 31.700 -0.040 0.000 1.035 62 V N -0.277 119.675 119.914 0.064 0.000 2.539 62 V HA 0.071 4.263 4.120 0.120 0.000 0.292 62 V C -0.896 175.239 176.094 0.068 0.000 1.045 62 V CA -0.563 61.801 62.300 0.107 0.000 0.945 62 V CB 0.663 32.574 31.823 0.146 0.000 0.993 62 V HN -0.058 8.161 8.190 0.049 0.000 0.464 63 V N 4.247 124.212 119.914 0.085 0.000 3.074 63 V HA 0.235 4.357 4.120 0.004 0.000 0.314 63 V C -0.926 175.236 176.094 0.113 0.000 1.117 63 V CA -1.726 60.591 62.300 0.029 0.000 1.014 63 V CB 3.456 35.250 31.823 -0.048 0.000 1.057 63 V HN -0.162 8.127 8.190 0.165 0.000 0.438 64 D N 2.189 122.587 120.400 -0.003 0.000 2.488 64 D HA -0.175 4.515 4.640 0.083 0.000 0.238 64 D C -0.348 176.065 176.300 0.188 0.000 1.138 64 D CA 0.649 54.689 54.000 0.066 0.000 0.873 64 D CB 0.685 41.520 40.800 0.058 0.000 1.183 64 D HN 0.099 8.409 8.370 -0.100 0.000 0.458 65 H N 6.235 125.354 119.070 0.081 0.000 3.460 65 H HA -0.060 4.617 4.556 0.103 -0.059 0.238 65 H C 0.092 175.566 175.328 0.242 0.000 1.752 65 H CA -1.154 54.974 56.048 0.132 0.000 1.503 65 H CB -2.591 27.245 29.762 0.125 0.000 1.830 65 H HN 0.544 8.982 8.280 0.264 0.000 0.614 66 H N 4.906 124.079 119.070 0.173 0.000 3.460 66 H HA -0.010 4.625 4.556 0.132 0.000 0.238 66 H C -0.751 174.604 175.328 0.044 0.000 1.752 66 H CA -1.822 54.295 56.048 0.114 0.000 1.503 66 H CB -2.716 27.100 29.762 0.090 0.000 1.830 66 H HN 0.082 8.433 8.280 0.217 0.060 0.614 67 H N 1.250 120.303 119.070 -0.029 0.000 3.444 67 H HA -0.274 4.410 4.556 -0.455 -0.401 0.224 67 H C -0.215 174.967 175.328 -0.244 0.000 1.034 67 H CA -0.021 55.805 56.048 -0.370 0.000 1.416 67 H CB -1.327 28.054 29.762 -0.635 0.000 1.591 67 H HN -0.206 8.255 8.280 0.401 0.059 0.522 68 H N 4.138 123.166 119.070 -0.070 0.000 2.428 68 H HA -0.163 4.308 4.556 -0.141 0.000 0.296 68 H C 0.672 175.992 175.328 -0.014 0.000 1.062 68 H CA 1.298 57.312 56.048 -0.057 0.000 1.350 68 H CB 0.080 29.864 29.762 0.037 0.000 1.403 68 H HN -0.334 7.887 8.280 -0.428 -0.198 0.533 69 H N 0.539 119.622 119.070 0.022 0.000 2.660 69 H HA -0.018 4.644 4.556 0.177 0.000 0.374 69 H C 0.221 175.680 175.328 0.219 0.000 1.291 69 H CA -0.863 55.257 56.048 0.120 0.000 1.437 69 H CB 0.638 30.419 29.762 0.030 0.000 1.509 69 H HN -0.702 7.411 8.280 -0.238 0.025 0.614 70 H N 0.000 119.192 119.070 0.203 0.000 2.539 70 H HA 0.000 4.637 4.556 0.135 0.000 0.296 70 H CA 0.000 56.153 56.048 0.174 0.000 1.023 70 H CB 0.000 29.859 29.762 0.161 0.000 1.292 70 H HN 0.000 8.557 8.280 0.461 0.000 0.496