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 1zfl_20_A DATA FIRST_RESID 1 DATA SEQUENCE GSHTPDESFL cYQPDQVccF ICRGAAPLPS EGEcNPHPTA PWcREGAVEW DATA SEQUENCE VPYSTGQCRT TcIPYVE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.978 3.960 0.031 0.000 0.244 1 G C 0.000 174.929 174.900 0.049 0.000 0.946 1 G CA 0.000 45.132 45.100 0.053 0.000 0.502 2 S N 0.549 116.260 115.700 0.019 0.000 2.530 2 S HA 0.411 4.889 4.470 0.013 0.000 0.322 2 S C -1.036 173.503 174.600 -0.101 0.000 1.085 2 S CA -0.408 57.777 58.200 -0.024 0.000 1.096 2 S CB 1.045 64.209 63.200 -0.061 0.000 0.988 2 S HN -0.113 8.197 8.310 0.000 0.000 0.466 3 H N 2.902 121.967 119.070 -0.008 0.000 1.764 3 H HA 0.120 4.671 4.556 -0.008 0.000 0.140 3 H C -1.032 174.289 175.328 -0.012 0.000 1.105 3 H CA 0.719 56.762 56.048 -0.009 0.000 1.101 3 H CB 1.325 31.082 29.762 -0.008 0.000 0.739 3 H HN 0.533 8.868 8.280 0.091 0.000 0.284 4 T N 0.235 114.869 114.554 0.134 0.000 4.045 4 T HA 0.187 4.559 4.350 0.038 0.000 0.399 4 T C -2.828 171.890 174.700 0.031 0.000 1.270 4 T CA -1.715 60.420 62.100 0.058 0.000 1.126 4 T CB 0.826 69.724 68.868 0.049 0.000 1.272 4 T HN -0.292 8.038 8.240 0.151 0.000 0.472 5 P HA 0.190 4.613 4.420 0.006 0.000 0.274 5 P C -1.554 175.738 177.300 -0.013 0.000 1.256 5 P CA -0.610 62.490 63.100 -0.000 0.000 0.795 5 P CB 0.835 32.531 31.700 -0.007 0.000 1.038 6 D N -1.924 118.465 120.400 -0.017 0.000 2.455 6 D HA -0.211 4.510 4.640 -0.036 -0.102 0.241 6 D C -0.849 175.428 176.300 -0.037 0.000 1.138 6 D CA 0.148 54.131 54.000 -0.028 0.000 0.877 6 D CB 0.138 40.927 40.800 -0.017 0.000 1.187 6 D HN -0.183 8.181 8.370 -0.010 0.000 0.451 7 E N 2.453 122.627 120.200 -0.043 0.000 3.552 7 E HA 0.209 4.525 4.350 -0.057 0.000 0.264 7 E C -0.655 175.932 176.600 -0.022 0.000 1.170 7 E CA -2.067 54.306 56.400 -0.045 0.000 1.313 7 E CB 1.495 31.169 29.700 -0.043 0.000 1.522 7 E HN 0.610 8.802 8.360 -0.053 0.136 0.653 8 S N -1.740 113.955 115.700 -0.009 0.000 2.540 8 S HA 0.913 5.694 4.470 0.129 -0.233 0.275 8 S C -1.763 172.953 174.600 0.193 0.000 1.123 8 S CA -0.925 57.294 58.200 0.032 0.000 0.907 8 S CB 2.948 66.023 63.200 -0.209 0.000 1.081 8 S HN -0.107 8.189 8.310 -0.024 0.000 0.476 9 F N -0.671 119.243 119.950 -0.060 0.000 2.557 9 F HA 0.617 5.294 4.527 0.059 -0.115 0.316 9 F C -2.651 173.177 175.800 0.047 0.000 1.141 9 F CA -2.796 55.214 58.000 0.016 0.000 0.922 9 F CB 2.659 41.658 39.000 -0.001 0.000 1.194 9 F HN 0.603 9.107 8.300 0.340 0.000 0.443 10 L N 3.258 124.485 121.223 0.006 0.000 2.328 10 L HA 0.381 4.724 4.340 -0.192 -0.119 0.280 10 L C -0.013 176.648 176.870 -0.350 0.000 1.111 10 L CA -1.269 53.438 54.840 -0.223 0.000 0.909 10 L CB 0.539 42.418 42.059 -0.299 0.000 1.277 10 L HN -0.055 8.283 8.230 0.181 0.000 0.433 11 c N 7.205 125.692 118.600 -0.187 0.000 2.727 11 c HA -0.127 4.593 4.570 0.074 -0.105 0.384 11 c C -0.374 173.708 174.090 -0.015 0.000 1.256 11 c CA 0.273 56.586 56.329 -0.026 0.000 1.410 11 c CB -2.877 39.661 42.510 0.047 0.000 2.120 11 c HN 0.723 8.848 8.230 -0.176 0.000 0.590 12 Y N 4.226 124.595 120.300 0.115 0.000 2.336 12 Y HA 0.002 4.649 4.550 0.162 0.000 0.331 12 Y C -0.229 175.730 175.900 0.098 0.000 1.211 12 Y CA 0.426 58.602 58.100 0.126 0.000 1.346 12 Y CB 0.409 38.937 38.460 0.112 0.000 1.271 12 Y HN -0.204 8.298 8.280 0.501 0.078 0.538 13 Q N 0.877 120.822 119.800 0.242 0.000 2.433 13 Q HA 0.464 4.879 4.340 0.126 0.000 0.279 13 Q C -0.927 175.111 176.000 0.063 0.000 1.105 13 Q CA -2.781 53.105 55.803 0.139 0.000 0.815 13 Q CB 2.239 31.049 28.738 0.120 0.000 1.403 13 Q HN 0.641 9.087 8.270 0.292 0.000 0.435 14 P HA -0.154 4.231 4.420 -0.059 0.000 0.224 14 P C -1.601 175.639 177.300 -0.100 0.000 1.142 14 P CA 1.861 64.936 63.100 -0.040 0.000 0.778 14 P CB 0.100 31.790 31.700 -0.016 0.000 0.764 15 D N -9.128 111.235 120.400 -0.061 0.000 2.936 15 D HA 0.004 4.501 4.640 -0.239 0.000 0.297 15 D C -1.880 174.490 176.300 0.117 0.000 1.677 15 D CA -0.574 53.386 54.000 -0.068 0.000 0.821 15 D CB 0.150 40.936 40.800 -0.023 0.000 1.358 15 D HN -0.134 8.152 8.370 0.009 0.090 0.448 16 Q N -1.843 118.089 119.800 0.221 0.000 2.702 16 Q HA 0.188 4.744 4.340 0.361 0.000 0.289 16 Q C -2.685 173.492 176.000 0.295 0.000 0.923 16 Q CA 0.249 56.225 55.803 0.287 0.000 0.787 16 Q CB 3.769 32.585 28.738 0.131 0.000 1.476 16 Q HN -0.522 7.720 8.270 0.147 0.116 0.402 17 V N -1.276 118.691 119.914 0.089 0.000 2.569 17 V HA 0.515 4.819 4.120 0.047 -0.155 0.301 17 V C -2.081 173.961 176.094 -0.087 0.000 1.044 17 V CA -2.758 59.528 62.300 -0.022 0.000 0.874 17 V CB 1.490 33.206 31.823 -0.178 0.000 1.002 17 V HN -0.075 8.111 8.190 -0.007 0.000 0.424 18 c N 6.714 125.290 118.600 -0.039 0.000 2.408 18 c HA 0.531 5.147 4.570 -0.141 -0.132 0.321 18 c C -2.125 171.865 174.090 -0.167 0.000 1.245 18 c CA -0.674 55.583 56.329 -0.121 0.000 1.523 18 c CB 2.269 44.720 42.510 -0.097 0.000 2.178 18 c HN 0.475 8.693 8.230 -0.020 0.000 0.488 19 c N 7.321 125.738 118.600 -0.305 0.000 2.379 19 c HA 0.967 5.560 4.570 -0.282 -0.192 0.323 19 c C -2.066 171.585 174.090 -0.730 0.000 1.262 19 c CA -2.895 53.201 56.329 -0.389 0.000 1.581 19 c CB 1.666 43.906 42.510 -0.451 0.000 2.221 19 c HN 1.030 9.002 8.230 -0.246 0.110 0.497 20 F N 5.076 124.666 119.950 -0.600 0.000 2.579 20 F HA 0.699 5.149 4.527 -0.357 -0.137 0.324 20 F C -1.117 174.572 175.800 -0.184 0.000 1.058 20 F CA -2.820 54.903 58.000 -0.462 0.000 0.944 20 F CB 4.064 42.677 39.000 -0.644 0.000 1.245 20 F HN 0.107 8.219 8.300 -0.313 0.000 0.477 21 I N 0.568 121.193 120.570 0.091 0.000 2.410 21 I HA 0.788 5.226 4.170 0.082 -0.218 0.286 21 I C -1.373 174.772 176.117 0.046 0.000 1.009 21 I CA -1.153 60.181 61.300 0.057 0.000 1.111 21 I CB 1.907 39.892 38.000 -0.025 0.000 1.262 21 I HN -0.135 8.125 8.210 0.082 0.000 0.443 22 C N 4.057 123.361 119.300 0.006 0.000 3.239 22 C HA 0.416 4.849 4.460 -0.043 0.000 0.317 22 C C -0.833 174.096 174.990 -0.102 0.000 1.310 22 C CA -2.703 56.267 59.018 -0.081 0.000 1.371 22 C CB 4.293 31.903 27.740 -0.218 0.000 1.714 22 C HN 0.194 8.357 8.230 0.031 0.086 0.473 23 R N 2.542 122.992 120.500 -0.084 0.000 2.276 23 R HA 0.271 4.678 4.340 -0.084 -0.117 0.195 23 R C 0.406 176.654 176.300 -0.086 0.000 0.908 23 R CA 0.170 56.225 56.100 -0.075 0.000 1.083 23 R CB 0.042 30.319 30.300 -0.040 0.000 1.182 23 R HN 0.648 8.879 8.270 -0.065 0.000 0.608 24 G N 0.036 108.791 108.800 -0.074 0.000 4.144 24 G HA2 0.284 4.199 3.960 -0.074 0.000 0.297 24 G HA3 0.284 4.212 3.960 -0.052 0.000 0.297 24 G C -1.051 173.819 174.900 -0.051 0.000 1.090 24 G CA -0.723 44.338 45.100 -0.065 0.000 0.870 24 G HN 0.192 8.445 8.290 -0.061 0.000 0.532 25 A N -0.767 122.000 122.820 -0.088 0.000 2.445 25 A HA 0.306 4.670 4.320 0.074 0.000 0.270 25 A C -1.229 176.339 177.584 -0.027 0.000 1.495 25 A CA -0.441 51.583 52.037 -0.022 0.000 0.840 25 A CB 1.163 20.075 19.000 -0.146 0.000 1.472 25 A HN -0.540 7.463 8.150 -0.150 0.058 0.541 26 A N -3.883 118.974 122.820 0.062 0.000 3.134 26 A HA 0.029 4.311 4.320 -0.064 0.000 0.200 26 A C -2.880 174.743 177.584 0.066 0.000 1.506 26 A CA 0.777 52.821 52.037 0.011 0.000 1.391 26 A CB -0.812 18.187 19.000 -0.001 0.000 1.156 26 A HN 0.252 8.557 8.150 0.259 0.000 0.432 27 P HA 0.073 4.489 4.420 -0.006 0.000 0.265 27 P C -1.753 175.552 177.300 0.008 0.000 1.222 27 P CA 0.600 63.699 63.100 -0.002 0.000 0.767 27 P CB -0.555 31.086 31.700 -0.099 0.000 0.801 28 L N 1.869 123.114 121.223 0.036 0.000 2.304 28 L HA 0.785 5.225 4.340 0.167 0.000 0.268 28 L C -0.492 176.383 176.870 0.009 0.000 1.010 28 L CA -3.265 51.622 54.840 0.079 0.000 0.813 28 L CB -0.753 41.376 42.059 0.115 0.000 1.315 28 L HN -0.407 7.836 8.230 0.022 0.000 0.445 29 P HA 0.065 4.491 4.420 0.010 0.000 0.323 29 P C -0.293 177.022 177.300 0.024 0.000 1.374 29 P CA -0.504 62.606 63.100 0.017 0.000 0.798 29 P CB 0.484 32.201 31.700 0.029 0.000 1.763 30 S N -1.860 113.860 115.700 0.033 0.000 2.362 30 S HA -0.089 4.395 4.470 0.024 0.000 0.221 30 S C 0.477 175.098 174.600 0.036 0.000 1.032 30 S CA 2.028 60.246 58.200 0.031 0.000 0.973 30 S CB 0.190 63.410 63.200 0.033 0.000 0.849 30 S HN 0.076 8.411 8.310 0.041 0.000 0.465 31 E N -0.720 119.507 120.200 0.045 0.000 3.139 31 E HA 0.236 4.614 4.350 0.048 0.000 0.230 31 E C -0.630 176.010 176.600 0.068 0.000 1.162 31 E CA -0.337 56.095 56.400 0.052 0.000 0.976 31 E CB 0.236 29.965 29.700 0.049 0.000 3.084 31 E HN -0.177 8.212 8.360 0.048 0.000 0.569 32 G N 2.415 111.262 108.800 0.077 0.000 2.892 32 G HA2 -0.263 3.760 3.960 0.104 0.000 0.686 32 G HA3 -0.263 3.745 3.960 0.079 0.000 0.686 32 G C -0.714 174.267 174.900 0.135 0.000 1.244 32 G CA 0.192 45.351 45.100 0.097 0.000 0.947 32 G HN -0.136 8.197 8.290 0.072 0.000 0.584 33 E N -0.297 120.020 120.200 0.196 0.000 2.463 33 E HA 0.068 4.537 4.350 0.198 0.000 0.193 33 E C 0.062 176.910 176.600 0.413 0.000 1.041 33 E CA -1.002 55.571 56.400 0.289 0.000 0.879 33 E CB 0.327 30.259 29.700 0.387 0.000 0.997 33 E HN 0.051 8.527 8.360 0.194 0.000 0.478 34 c N -1.820 116.940 118.600 0.267 0.000 2.041 34 c HA -0.161 4.646 4.570 0.124 -0.162 0.416 34 c C 0.214 174.527 174.090 0.372 0.000 1.521 34 c CA -0.728 55.752 56.329 0.251 0.000 1.444 34 c CB -2.501 40.159 42.510 0.250 0.000 2.659 34 c HN -0.141 8.119 8.230 0.186 0.082 0.615 35 N N 4.791 123.760 118.700 0.448 0.000 2.430 35 N HA 0.414 5.318 4.740 0.273 0.000 0.298 35 N C -2.550 173.154 175.510 0.324 0.000 1.130 35 N CA -2.085 51.186 53.050 0.369 0.000 0.894 35 N CB 2.523 41.234 38.487 0.373 0.000 1.209 35 N HN -0.384 8.211 8.380 0.501 0.085 0.503 36 P HA -0.158 4.370 4.420 0.180 0.000 0.256 36 P C -1.721 175.730 177.300 0.251 0.000 1.173 36 P CA 1.368 64.582 63.100 0.190 0.000 0.768 36 P CB -0.298 31.471 31.700 0.114 0.000 0.758 37 H N 7.205 126.337 119.070 0.103 0.000 2.734 37 H HA 0.228 4.817 4.556 0.056 0.000 0.247 37 H C -2.222 173.111 175.328 0.008 0.000 1.415 37 H CA -2.399 53.684 56.048 0.058 0.000 1.514 37 H CB 0.511 30.308 29.762 0.057 0.000 1.841 37 H HN -0.272 8.156 8.280 0.246 0.000 0.609 38 P HA -0.333 4.060 4.420 -0.044 0.000 0.221 38 P C -0.370 176.791 177.300 -0.232 0.000 1.107 38 P CA 2.161 65.213 63.100 -0.080 0.000 0.986 38 P CB 0.575 32.253 31.700 -0.036 0.000 0.774 39 T N -7.858 106.456 114.554 -0.400 0.000 2.572 39 T HA 0.067 4.148 4.350 -0.448 0.000 0.274 39 T C -2.086 172.145 174.700 -0.781 0.000 0.949 39 T CA -2.981 58.834 62.100 -0.476 0.000 1.126 39 T CB 1.624 70.332 68.868 -0.266 0.000 1.478 39 T HN -0.498 7.520 8.240 -0.370 0.000 0.492 40 A N -1.610 120.896 122.820 -0.523 0.000 2.522 40 A HA 0.351 4.545 4.320 -0.211 0.000 0.291 40 A C -2.482 174.940 177.584 -0.269 0.000 1.039 40 A CA -0.854 50.926 52.037 -0.428 0.000 0.643 40 A CB 0.663 19.218 19.000 -0.743 0.000 1.310 40 A HN -0.200 7.715 8.150 -0.392 0.000 0.436 41 P HA -0.041 4.376 4.420 -0.006 0.000 0.245 41 P C -1.565 175.797 177.300 0.103 0.000 1.212 41 P CA 1.917 65.036 63.100 0.032 0.000 0.774 41 P CB 0.067 31.839 31.700 0.120 0.000 0.999 42 W N -8.003 113.270 121.300 -0.044 0.000 3.728 42 W HA 0.066 4.693 4.660 -0.054 0.000 0.210 42 W C 0.609 177.077 176.519 -0.085 0.000 1.105 42 W CA -0.466 56.843 57.345 -0.061 0.000 1.561 42 W CB 0.052 29.473 29.460 -0.065 0.000 0.718 42 W HN -0.571 7.296 8.180 -0.376 0.087 0.847 43 c N 1.085 118.975 118.600 -1.183 0.000 2.392 43 c HA -0.336 3.480 4.570 -1.257 0.000 0.276 43 c C 0.574 174.416 174.090 -0.412 0.000 1.212 43 c CA 3.994 59.695 56.329 -1.046 0.000 1.791 43 c CB -1.483 40.403 42.510 -1.040 0.000 2.063 43 c HN 0.248 7.398 8.230 -1.801 0.000 0.481 44 R N -3.484 116.847 120.500 -0.280 0.000 2.257 44 R HA 0.070 4.329 4.340 -0.134 0.000 0.195 44 R C 1.929 178.189 176.300 -0.067 0.000 0.921 44 R CA 1.349 57.360 56.100 -0.148 0.000 1.069 44 R CB 1.164 31.380 30.300 -0.140 0.000 1.115 44 R HN -0.348 7.718 8.270 -0.311 0.017 0.571 45 E N 0.121 120.296 120.200 -0.042 0.000 2.171 45 E HA -0.211 4.137 4.350 -0.004 0.000 0.197 45 E C 0.750 177.369 176.600 0.031 0.000 0.997 45 E CA 2.303 58.709 56.400 0.010 0.000 0.810 45 E CB 0.293 30.020 29.700 0.046 0.000 0.738 45 E HN 0.105 8.421 8.360 -0.074 0.000 0.467 46 G N -2.616 106.219 108.800 0.057 0.000 4.849 46 G HA2 0.099 4.078 3.960 0.033 0.000 0.247 46 G HA3 0.099 4.101 3.960 0.070 0.000 0.247 46 G C -2.179 172.752 174.900 0.052 0.000 1.128 46 G CA 0.055 45.188 45.100 0.056 0.000 0.864 46 G HN -0.466 7.849 8.290 0.071 0.018 0.567 47 A N 2.057 124.888 122.820 0.018 0.000 2.409 47 A HA 0.453 4.784 4.320 0.018 0.000 0.300 47 A C -1.084 176.505 177.584 0.008 0.000 1.273 47 A CA -1.237 50.802 52.037 0.004 0.000 0.774 47 A CB 0.856 19.829 19.000 -0.045 0.000 1.144 47 A HN -0.768 7.384 8.150 0.004 0.000 0.472 48 V N 3.071 122.999 119.914 0.023 0.000 2.216 48 V HA -0.228 3.904 4.120 0.020 0.000 0.243 48 V C -0.056 176.063 176.094 0.042 0.000 1.044 48 V CA 1.763 64.079 62.300 0.028 0.000 0.995 48 V CB 0.582 32.423 31.823 0.030 0.000 0.633 48 V HN 0.455 8.661 8.190 0.027 0.000 0.446 49 E N -4.334 115.909 120.200 0.073 0.000 2.374 49 E HA 0.020 4.439 4.350 0.114 0.000 0.281 49 E C -2.085 174.642 176.600 0.212 0.000 1.170 49 E CA -0.309 56.161 56.400 0.116 0.000 0.919 49 E CB 2.034 31.784 29.700 0.083 0.000 1.218 49 E HN -0.149 8.258 8.360 0.079 0.000 0.425 50 W N 0.409 121.731 121.300 0.038 0.000 2.762 50 W HA 0.191 4.889 4.660 0.063 0.000 0.355 50 W C -1.579 175.004 176.519 0.105 0.000 1.124 50 W CA -0.579 56.816 57.345 0.084 0.000 1.141 50 W CB 2.693 32.247 29.460 0.157 0.000 1.432 50 W HN -0.111 8.263 8.180 0.323 0.000 0.586 51 V N -0.322 119.351 119.914 -0.401 0.000 3.185 51 V HA 0.046 4.074 4.120 -0.152 0.000 0.305 51 V C -1.898 174.186 176.094 -0.017 0.000 1.090 51 V CA -3.427 58.683 62.300 -0.317 0.000 1.107 51 V CB -1.290 30.189 31.823 -0.573 0.000 1.061 51 V HN 0.132 7.557 8.190 -1.275 0.000 0.480 52 P HA -0.138 4.400 4.420 0.197 0.000 0.260 52 P C -1.509 175.950 177.300 0.265 0.000 1.172 52 P CA 0.776 63.964 63.100 0.147 0.000 0.760 52 P CB 0.435 32.173 31.700 0.063 0.000 0.773 53 Y N 3.599 124.041 120.300 0.236 0.000 2.220 53 Y HA -0.122 4.701 4.550 0.455 0.000 0.347 53 Y C 1.220 177.213 175.900 0.155 0.000 1.311 53 Y CA 0.600 58.869 58.100 0.283 0.000 1.593 53 Y CB 0.709 39.311 38.460 0.237 0.000 1.419 53 Y HN -0.122 8.427 8.280 0.448 0.000 0.614 54 S N -0.052 115.450 115.700 -0.330 0.000 2.399 54 S HA -0.193 4.206 4.470 -0.118 0.000 0.231 54 S C 0.295 174.885 174.600 -0.017 0.000 1.022 54 S CA 2.570 60.651 58.200 -0.199 0.000 0.983 54 S CB 0.283 63.284 63.200 -0.332 0.000 0.803 54 S HN 0.731 8.302 8.310 -1.231 0.000 0.480 55 T N -3.054 111.569 114.554 0.115 0.000 3.098 55 T HA 0.082 4.474 4.350 0.071 0.000 0.246 55 T C -0.769 174.033 174.700 0.170 0.000 0.983 55 T CA 0.297 62.477 62.100 0.134 0.000 1.094 55 T CB 1.271 70.219 68.868 0.132 0.000 1.035 55 T HN -0.355 8.010 8.240 0.236 0.017 0.456 56 G N 1.749 110.718 108.800 0.283 0.000 2.509 56 G HA2 0.023 4.110 3.960 0.213 0.000 0.216 56 G HA3 0.023 4.056 3.960 0.122 0.000 0.216 56 G C -2.582 172.404 174.900 0.144 0.000 3.092 56 G CA 0.108 45.326 45.100 0.197 0.000 0.700 56 G HN -0.631 7.951 8.290 0.487 0.000 0.451 57 Q N 1.583 121.496 119.800 0.189 0.000 2.926 57 Q HA 0.617 4.912 4.340 -0.074 0.000 0.186 57 Q C -1.855 174.215 176.000 0.117 0.000 1.066 57 Q CA -1.365 54.451 55.803 0.021 0.000 0.821 57 Q CB 2.123 30.726 28.738 -0.224 0.000 2.959 57 Q HN -0.203 8.275 8.270 0.346 0.000 0.406 58 C N -2.095 117.291 119.300 0.142 0.000 3.697 58 C HA 0.174 4.725 4.460 0.151 0.000 0.325 58 C C -1.280 173.827 174.990 0.196 0.000 5.112 58 C CA -2.219 56.885 59.018 0.143 0.000 1.510 58 C CB 2.296 30.077 27.740 0.068 0.000 5.885 58 C HN 0.255 8.564 8.230 0.131 0.000 0.485 59 R N 1.101 121.667 120.500 0.111 0.000 2.543 59 R HA -0.053 4.383 4.340 0.161 0.002 0.277 59 R C -2.075 174.238 176.300 0.021 0.000 1.074 59 R CA 0.639 56.795 56.100 0.094 0.000 1.076 59 R CB 0.382 30.700 30.300 0.028 0.000 0.993 59 R HN 0.211 8.521 8.270 0.067 0.000 0.459 60 T N 2.235 116.792 114.554 0.004 0.000 2.900 60 T HA 0.825 5.094 4.350 -0.429 -0.176 0.295 60 T C -1.419 173.154 174.700 -0.211 0.000 1.044 60 T CA -1.293 60.619 62.100 -0.313 0.000 0.995 60 T CB 3.239 71.663 68.868 -0.740 0.000 1.072 60 T HN -0.246 8.012 8.240 0.124 0.057 0.473 61 T N 2.910 117.294 114.554 -0.284 0.000 2.971 61 T HA 0.357 4.678 4.350 -0.048 0.000 0.304 61 T C -2.209 172.473 174.700 -0.030 0.000 1.038 61 T CA -0.989 61.074 62.100 -0.062 0.000 1.007 61 T CB 1.877 70.800 68.868 0.091 0.000 1.055 61 T HN 0.687 8.545 8.240 -0.461 0.106 0.451 62 c N 7.437 125.999 118.600 -0.063 0.000 2.505 62 c HA 0.947 5.593 4.570 -0.116 -0.146 0.358 62 c C -1.757 172.231 174.090 -0.170 0.000 1.226 62 c CA -2.179 54.085 56.329 -0.108 0.000 1.900 62 c CB 2.871 45.331 42.510 -0.084 0.000 2.306 62 c HN 0.504 8.707 8.230 -0.046 0.000 0.512 63 I N -2.036 118.382 120.570 -0.254 0.000 2.627 63 I HA 0.458 4.478 4.170 -0.251 0.000 0.288 63 I C -3.384 172.567 176.117 -0.278 0.000 1.202 63 I CA -3.096 58.002 61.300 -0.337 0.000 1.050 63 I CB 2.768 40.394 38.000 -0.623 0.000 1.264 63 I HN 0.955 9.035 8.210 -0.216 0.000 0.429 64 P HA 0.412 5.052 4.420 0.014 -0.212 0.297 64 P C -1.108 176.139 177.300 -0.089 0.000 1.319 64 P CA -1.046 62.013 63.100 -0.069 0.000 0.810 64 P CB 0.553 32.237 31.700 -0.028 0.000 0.947 65 Y N 5.172 125.427 120.300 -0.075 0.000 2.034 65 Y HA -0.340 4.160 4.550 -0.083 0.000 0.269 65 Y C 1.203 177.072 175.900 -0.050 0.000 1.125 65 Y CA 2.960 61.021 58.100 -0.065 0.000 1.097 65 Y CB -0.210 38.225 38.460 -0.042 0.000 0.978 65 Y HN 0.361 8.867 8.280 0.377 0.000 0.480 66 V N -3.571 116.441 119.914 0.164 0.000 3.455 66 V HA 0.012 4.162 4.120 0.050 0.000 0.250 66 V C 0.117 176.237 176.094 0.043 0.000 1.230 66 V CA 0.052 62.395 62.300 0.072 0.000 1.105 66 V CB 0.154 32.011 31.823 0.057 0.000 0.850 66 V HN -0.204 8.120 8.190 0.224 0.000 0.461 67 E N 0.000 120.232 120.200 0.054 0.000 2.725 67 E HA 0.000 4.365 4.350 0.026 0.000 0.291 67 E CA 0.000 56.420 56.400 0.033 0.000 0.976 67 E CB 0.000 29.725 29.700 0.041 0.000 0.812 67 E HN 0.000 8.412 8.360 0.087 0.000 0.440