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 2pjf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKEcDcSSPE NPccDAATcK LRPGAQcGEG LccEQcKFSR AGKIcRIPRG DATA SEQUENCE DMPDDRcTGQ SADcPRYH 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 3.966 3.960 0.009 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 K N 0.770 121.177 120.400 0.011 0.000 3.226 2 K HA 0.020 4.350 4.320 0.017 0.000 0.268 2 K C -1.120 175.487 176.600 0.012 0.000 1.217 2 K CA -0.075 56.221 56.287 0.014 0.000 1.242 2 K CB -0.705 31.803 32.500 0.014 0.000 1.389 2 K HN 0.305 8.561 8.250 0.010 0.000 0.406 3 E N -2.358 117.848 120.200 0.011 0.000 2.572 3 E HA 0.185 4.540 4.350 0.008 0.000 0.220 3 E C -1.318 175.287 176.600 0.008 0.000 0.945 3 E CA -0.351 56.054 56.400 0.008 0.000 1.070 3 E CB 1.638 31.342 29.700 0.007 0.000 1.090 3 E HN -0.479 7.791 8.360 0.011 0.097 0.506 4 c N -0.930 117.677 118.600 0.011 0.000 2.381 4 c HA 0.386 5.118 4.570 0.008 -0.157 0.328 4 c C -1.057 173.042 174.090 0.015 0.000 1.190 4 c CA -0.580 55.755 56.329 0.011 0.000 1.369 4 c CB 0.599 43.115 42.510 0.010 0.000 2.029 4 c HN -0.741 7.497 8.230 0.013 0.000 0.448 5 D N 4.342 124.749 120.400 0.013 0.000 2.367 5 D HA 0.029 4.687 4.640 0.030 0.000 0.207 5 D C -0.788 175.523 176.300 0.017 0.000 1.034 5 D CA 0.883 54.894 54.000 0.018 0.000 0.861 5 D CB 1.698 42.503 40.800 0.008 0.000 0.943 5 D HN 0.688 8.949 8.370 0.007 0.113 0.515 6 c N -5.824 112.783 118.600 0.011 0.000 2.971 6 c HA 0.415 4.994 4.570 0.016 0.000 0.310 6 c C -0.442 173.654 174.090 0.011 0.000 1.285 6 c CA -2.689 53.646 56.329 0.010 0.000 1.593 6 c CB 2.760 45.271 42.510 0.001 0.000 2.076 6 c HN -0.920 7.275 8.230 0.008 0.041 0.472 7 S N 0.947 116.654 115.700 0.012 0.000 2.427 7 S HA 0.053 4.529 4.470 0.011 0.000 0.224 7 S C 0.224 174.828 174.600 0.007 0.000 1.047 7 S CA 1.267 59.473 58.200 0.011 0.000 0.953 7 S CB 0.746 63.953 63.200 0.013 0.000 0.824 7 S HN 0.336 8.823 8.310 0.013 -0.169 0.502 8 S N 3.030 118.733 115.700 0.006 0.000 2.523 8 S HA 0.236 4.708 4.470 0.004 0.000 0.275 8 S C -1.122 173.479 174.600 0.002 0.000 1.281 8 S CA -1.694 56.508 58.200 0.004 0.000 1.050 8 S CB 0.530 63.732 63.200 0.003 0.000 0.937 8 S HN -0.454 7.860 8.310 0.007 0.000 0.492 9 P HA -0.020 4.400 4.420 0.000 0.000 0.245 9 P C -0.816 176.484 177.300 -0.001 0.000 1.212 9 P CA 0.825 63.925 63.100 0.000 0.000 0.774 9 P CB 0.582 32.283 31.700 0.001 0.000 0.999 10 E N -3.209 116.991 120.200 -0.001 0.000 2.498 10 E HA 0.044 4.392 4.350 -0.003 0.000 0.203 10 E C -0.595 176.002 176.600 -0.004 0.000 1.013 10 E CA -1.144 55.255 56.400 -0.002 0.000 0.927 10 E CB 0.181 29.881 29.700 -0.001 0.000 1.012 10 E HN -0.233 8.055 8.360 -0.000 0.072 0.482 11 N N 1.919 120.616 118.700 -0.004 0.000 2.458 11 N HA -0.018 4.718 4.740 -0.006 0.000 0.258 11 N C -0.739 174.765 175.510 -0.010 0.000 1.219 11 N CA -0.586 52.460 53.050 -0.006 0.000 0.902 11 N CB 1.004 39.487 38.487 -0.006 0.000 1.076 11 N HN -0.766 7.452 8.380 -0.003 0.160 0.455 12 P HA 0.089 4.501 4.420 -0.012 0.000 0.224 12 P C -0.219 177.069 177.300 -0.020 0.000 1.157 12 P CA 1.062 64.153 63.100 -0.014 0.000 0.799 12 P CB 0.711 32.403 31.700 -0.013 0.000 0.809 13 c N -3.956 114.629 118.600 -0.024 0.000 2.422 13 c HA -0.112 4.434 4.570 -0.039 0.000 0.279 13 c C 0.295 174.363 174.090 -0.036 0.000 1.305 13 c CA 1.207 57.515 56.329 -0.036 0.000 1.757 13 c CB -1.457 41.026 42.510 -0.044 0.000 1.962 13 c HN 0.020 8.548 8.230 -0.021 -0.311 0.499 14 c N -3.130 115.454 118.600 -0.026 0.000 2.411 14 c HA 0.186 4.815 4.570 -0.027 -0.075 0.330 14 c C -1.468 172.613 174.090 -0.015 0.000 1.224 14 c CA -2.922 53.394 56.329 -0.021 0.000 1.770 14 c CB 2.099 44.599 42.510 -0.015 0.000 2.297 14 c HN -0.637 7.690 8.230 -0.021 -0.109 0.507 15 D N 2.366 122.757 120.400 -0.014 0.000 2.348 15 D HA 0.024 4.658 4.640 -0.010 0.000 0.253 15 D C 0.550 176.846 176.300 -0.007 0.000 1.161 15 D CA 0.424 54.418 54.000 -0.010 0.000 0.876 15 D CB 2.229 43.023 40.800 -0.009 0.000 1.160 15 D HN 0.579 8.812 8.370 -0.015 0.128 0.459 16 A N 7.086 129.902 122.820 -0.006 0.000 1.968 16 A HA -0.233 4.086 4.320 -0.003 0.000 0.217 16 A C 0.766 178.348 177.584 -0.002 0.000 1.169 16 A CA 2.162 54.197 52.037 -0.003 0.000 0.638 16 A CB -0.173 18.826 19.000 -0.003 0.000 0.812 16 A HN 0.557 8.704 8.150 -0.006 0.000 0.446 17 A N -0.580 122.238 122.820 -0.003 0.000 1.865 17 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 17 A C 1.388 178.971 177.584 -0.002 0.000 1.191 17 A CA 2.681 54.717 52.037 -0.002 0.000 0.623 17 A CB -0.074 18.924 19.000 -0.003 0.000 0.826 17 A HN -0.181 8.169 8.150 -0.004 -0.203 0.444 18 T N -4.139 110.413 114.554 -0.002 0.000 3.069 18 T HA 0.053 4.403 4.350 -0.000 0.000 0.252 18 T C -0.119 174.581 174.700 -0.000 0.000 1.053 18 T CA -0.876 61.224 62.100 -0.001 0.000 0.964 18 T CB 1.084 69.951 68.868 -0.001 0.000 1.005 18 T HN -0.489 7.750 8.240 -0.003 0.000 0.532 19 c N 0.624 119.224 118.600 -0.001 0.000 4.358 19 c HA -0.350 4.264 4.570 -0.001 -0.045 0.287 19 c C -2.240 171.850 174.090 -0.000 0.000 1.414 19 c CA 0.731 57.060 56.329 -0.000 0.000 1.949 19 c CB -2.671 39.841 42.510 0.002 0.000 1.274 19 c HN 0.157 8.141 8.230 -0.002 0.245 0.793 20 K N -2.918 117.480 120.400 -0.003 0.000 2.444 20 K HA 0.317 4.719 4.320 -0.002 -0.084 0.252 20 K C -0.952 175.640 176.600 -0.013 0.000 0.993 20 K CA -2.300 53.984 56.287 -0.004 0.000 0.847 20 K CB 4.143 36.643 32.500 -0.001 0.000 1.340 20 K HN -0.731 7.485 8.250 -0.004 0.032 0.446 21 L N 1.029 122.240 121.223 -0.020 0.000 2.628 21 L HA -0.283 4.217 4.340 -0.039 -0.184 0.292 21 L C 0.995 177.848 176.870 -0.028 0.000 1.250 21 L CA 2.061 56.880 54.840 -0.035 0.000 0.892 21 L CB -0.074 41.953 42.059 -0.053 0.000 1.138 21 L HN 0.457 8.677 8.230 -0.016 0.000 0.502 22 R N 4.661 125.143 120.500 -0.029 0.000 2.064 22 R HA 0.158 4.487 4.340 -0.018 0.000 0.210 22 R C -0.974 175.311 176.300 -0.025 0.000 1.221 22 R CA 0.405 56.492 56.100 -0.022 0.000 1.055 22 R CB -0.767 29.521 30.300 -0.019 0.000 0.946 22 R HN -0.149 8.100 8.270 -0.034 0.000 0.459 23 P HA 0.077 4.483 4.420 -0.023 0.000 0.297 23 P C 0.128 177.406 177.300 -0.037 0.000 1.303 23 P CA -0.838 62.244 63.100 -0.030 0.000 0.753 23 P CB 0.373 32.054 31.700 -0.030 0.000 1.281 24 G N -1.578 107.201 108.800 -0.035 0.000 3.180 24 G HA2 -0.083 3.855 3.960 -0.036 0.000 0.252 24 G HA3 -0.083 3.858 3.960 -0.032 0.000 0.252 24 G C -1.291 173.571 174.900 -0.063 0.000 0.871 24 G CA -0.464 44.613 45.100 -0.040 0.000 1.979 24 G HN 0.138 8.411 8.290 -0.030 0.000 0.624 25 A N -0.415 122.355 122.820 -0.084 0.000 2.281 25 A HA 0.126 4.365 4.320 -0.134 0.000 0.329 25 A C -1.206 176.251 177.584 -0.211 0.000 1.122 25 A CA -1.569 50.385 52.037 -0.137 0.000 0.850 25 A CB 1.971 20.896 19.000 -0.126 0.000 1.207 25 A HN 0.005 8.026 8.150 -0.072 0.086 0.495 26 Q N -1.518 118.051 119.800 -0.385 0.000 2.392 26 Q HA 0.184 4.297 4.340 -0.378 0.000 0.219 26 Q C -0.635 174.816 176.000 -0.916 0.000 0.895 26 Q CA 0.883 56.273 55.803 -0.689 0.000 0.929 26 Q CB 2.457 30.543 28.738 -1.085 0.000 1.077 26 Q HN 0.309 8.257 8.270 -0.384 0.092 0.532 27 c N -1.937 116.268 118.600 -0.659 0.000 2.985 27 c HA 0.303 4.744 4.570 -0.215 0.000 0.314 27 c C -1.076 172.915 174.090 -0.165 0.000 1.215 27 c CA -1.681 54.437 56.329 -0.352 0.000 1.414 27 c CB 3.396 45.729 42.510 -0.295 0.000 1.842 27 c HN 0.173 7.973 8.230 -0.520 0.118 0.477 28 G N -0.045 108.711 108.800 -0.073 0.000 2.539 28 G HA2 0.055 3.979 3.960 -0.060 0.000 0.215 28 G HA3 0.055 3.997 3.960 -0.029 0.000 0.215 28 G C -1.786 173.099 174.900 -0.024 0.000 1.141 28 G CA 0.521 45.594 45.100 -0.046 0.000 0.806 28 G HN 0.168 8.541 8.290 -0.041 -0.107 0.533 29 E N -3.483 116.715 120.200 -0.003 0.000 2.388 29 E HA 0.173 4.527 4.350 0.006 0.000 0.280 29 E C -1.986 174.640 176.600 0.042 0.000 1.019 29 E CA -0.804 55.604 56.400 0.014 0.000 0.806 29 E CB 2.422 32.130 29.700 0.013 0.000 1.246 29 E HN -0.830 7.533 8.360 0.005 0.000 0.443 30 G N 0.576 109.403 108.800 0.045 0.000 2.358 30 G HA2 0.089 4.082 3.960 0.056 0.000 0.301 30 G HA3 0.089 4.106 3.960 0.096 0.000 0.301 30 G C -0.661 174.272 174.900 0.056 0.000 1.539 30 G CA -0.367 44.772 45.100 0.065 0.000 0.893 30 G HN 0.035 8.344 8.290 0.033 0.000 0.636 31 L N -2.647 118.607 121.223 0.051 0.000 2.549 31 L HA -0.067 4.294 4.340 0.034 0.000 0.229 31 L C -1.436 175.464 176.870 0.050 0.000 1.158 31 L CA 0.281 55.147 54.840 0.042 0.000 0.842 31 L CB -1.623 40.457 42.059 0.035 0.000 0.952 31 L HN 0.239 8.500 8.230 0.052 0.000 0.452 32 c N -0.128 118.516 118.600 0.073 0.000 3.114 32 c HA 0.202 4.812 4.570 0.066 0.000 0.215 32 c C -1.738 172.425 174.090 0.122 0.000 1.759 32 c CA -0.785 55.597 56.329 0.088 0.000 1.455 32 c CB -1.385 41.179 42.510 0.090 0.000 2.528 32 c HN -0.573 7.628 8.230 0.086 0.080 0.511 33 c N 1.537 120.184 118.600 0.079 0.000 2.521 33 c HA 0.509 5.319 4.570 0.062 -0.202 0.291 33 c C -0.947 173.150 174.090 0.013 0.000 1.074 33 c CA -1.047 55.310 56.329 0.047 0.000 1.495 33 c CB 0.287 42.812 42.510 0.024 0.000 1.862 33 c HN 0.078 8.343 8.230 0.059 0.000 0.418 34 E N 4.755 124.962 120.200 0.012 0.000 2.146 34 E HA 0.074 4.425 4.350 0.002 0.000 0.282 34 E C -0.371 176.218 176.600 -0.018 0.000 0.989 34 E CA -0.676 55.725 56.400 0.002 0.000 0.799 34 E CB 1.532 31.239 29.700 0.012 0.000 1.088 34 E HN -0.026 8.350 8.360 0.027 0.000 0.397 35 Q N 6.175 125.962 119.800 -0.022 0.000 2.493 35 Q HA -0.343 3.982 4.340 -0.026 0.000 0.260 35 Q C -1.427 174.540 176.000 -0.055 0.000 0.905 35 Q CA 1.090 56.874 55.803 -0.032 0.000 1.140 35 Q CB -1.851 26.871 28.738 -0.027 0.000 1.435 35 Q HN 0.921 9.182 8.270 -0.015 0.000 0.581 36 c N -8.155 110.405 118.600 -0.065 0.000 4.741 36 c HA -0.417 4.182 4.570 -0.096 -0.086 0.252 36 c C -0.361 173.615 174.090 -0.189 0.000 1.314 36 c CA 0.127 56.392 56.329 -0.106 0.000 1.567 36 c CB -2.795 39.662 42.510 -0.090 0.000 1.662 36 c HN 0.035 8.199 8.230 -0.048 0.037 0.684 37 K N -1.048 119.253 120.400 -0.165 0.000 2.267 37 K HA 0.348 4.508 4.320 -0.417 -0.091 0.246 37 K C -1.221 175.278 176.600 -0.169 0.000 0.954 37 K CA -2.128 54.014 56.287 -0.242 0.000 0.824 37 K CB 2.770 35.200 32.500 -0.116 0.000 1.167 37 K HN -0.600 7.399 8.250 -0.099 0.191 0.431 38 F N 0.476 120.429 119.950 0.005 0.000 2.608 38 F HA -0.029 4.633 4.527 0.006 -0.132 0.380 38 F C 1.148 176.952 175.800 0.006 0.000 1.083 38 F CA 1.020 59.024 58.000 0.006 0.000 1.266 38 F CB -0.761 38.242 39.000 0.006 0.000 1.076 38 F HN 0.352 8.305 8.300 -0.579 0.000 0.574 39 S N 4.854 120.680 115.700 0.209 0.000 2.278 39 S HA -0.092 4.429 4.470 0.085 0.000 0.218 39 S C -0.301 174.359 174.600 0.101 0.000 1.345 39 S CA 1.468 59.735 58.200 0.113 0.000 1.006 39 S CB 0.945 64.195 63.200 0.083 0.000 0.811 39 S HN 0.563 8.916 8.310 0.238 0.099 0.459 40 R N -0.405 120.134 120.500 0.065 0.000 2.892 40 R HA 0.087 4.459 4.340 0.053 0.000 0.265 40 R C -0.805 175.514 176.300 0.032 0.000 1.025 40 R CA -1.224 54.904 56.100 0.047 0.000 0.982 40 R CB 2.944 33.266 30.300 0.035 0.000 1.185 40 R HN 0.182 8.486 8.270 0.056 0.000 0.484 41 A N -0.598 122.235 122.820 0.021 0.000 2.366 41 A HA -0.023 4.447 4.320 0.012 -0.144 0.250 41 A C 0.684 178.277 177.584 0.015 0.000 1.099 41 A CA 0.369 52.414 52.037 0.014 0.000 0.794 41 A CB 0.582 19.587 19.000 0.008 0.000 1.056 41 A HN 0.014 8.176 8.150 0.021 0.000 0.499 42 G N -1.230 107.578 108.800 0.014 0.000 2.160 42 G HA2 -0.343 3.622 3.960 0.008 0.000 0.251 42 G HA3 -0.343 3.622 3.960 0.009 0.000 0.251 42 G C -0.872 174.035 174.900 0.011 0.000 1.008 42 G CA 0.432 45.539 45.100 0.011 0.000 0.724 42 G HN 0.460 8.759 8.290 0.016 0.000 0.514 43 K N 0.501 120.910 120.400 0.015 0.000 2.266 43 K HA 0.162 4.491 4.320 0.014 0.000 0.274 43 K C -0.506 176.103 176.600 0.015 0.000 1.090 43 K CA -2.831 53.467 56.287 0.017 0.000 0.925 43 K CB 0.276 32.791 32.500 0.025 0.000 1.225 43 K HN -0.922 7.364 8.250 0.018 -0.025 0.458 44 I N 8.936 129.511 120.570 0.009 0.000 2.907 44 I HA -0.242 4.196 4.170 0.003 -0.267 0.285 44 I C 0.321 176.444 176.117 0.011 0.000 1.189 44 I CA 0.446 61.749 61.300 0.005 0.000 1.376 44 I CB -0.097 37.904 38.000 0.000 0.000 1.420 44 I HN 0.372 8.586 8.210 0.007 0.000 0.544 45 c N 6.598 125.207 118.600 0.014 0.000 2.674 45 c HA 0.150 4.731 4.570 0.019 0.000 0.276 45 c C 0.440 174.539 174.090 0.014 0.000 1.300 45 c CA -1.097 55.243 56.329 0.018 0.000 1.732 45 c CB 1.043 43.567 42.510 0.024 0.000 2.076 45 c HN 0.833 8.962 8.230 0.014 0.109 0.548 46 R N -0.896 119.610 120.500 0.010 0.000 2.523 46 R HA 0.163 4.507 4.340 0.006 0.000 0.278 46 R C -2.720 173.580 176.300 -0.001 0.000 1.150 46 R CA -0.226 55.878 56.100 0.006 0.000 0.987 46 R CB 3.656 33.963 30.300 0.011 0.000 1.232 46 R HN -0.699 7.577 8.270 0.008 0.000 0.424 47 I N 4.873 125.441 120.570 -0.003 0.000 2.307 47 I HA 0.399 4.560 4.170 -0.014 0.000 0.289 47 I C -2.182 173.929 176.117 -0.010 0.000 1.021 47 I CA -4.315 56.979 61.300 -0.010 0.000 1.224 47 I CB 1.946 39.940 38.000 -0.009 0.000 1.376 47 I HN 0.170 8.380 8.210 -0.001 0.000 0.470 48 P HA 0.181 4.595 4.420 -0.010 0.000 0.281 48 P C -1.276 176.015 177.300 -0.015 0.000 1.252 48 P CA -0.752 62.340 63.100 -0.014 0.000 0.778 48 P CB 0.469 32.158 31.700 -0.017 0.000 0.895 49 R N 3.447 123.940 120.500 -0.012 0.000 2.404 49 R HA -0.000 4.332 4.340 -0.012 0.000 0.291 49 R C 0.774 177.066 176.300 -0.012 0.000 1.025 49 R CA 0.308 56.401 56.100 -0.011 0.000 0.991 49 R CB 0.873 31.168 30.300 -0.009 0.000 1.053 49 R HN 0.121 8.385 8.270 -0.010 0.000 0.479 50 G N 4.892 113.685 108.800 -0.012 0.000 2.731 50 G HA2 -0.158 3.796 3.960 -0.010 0.000 0.218 50 G HA3 -0.158 3.795 3.960 -0.012 0.000 0.218 50 G C -0.889 174.002 174.900 -0.014 0.000 1.349 50 G CA -0.287 44.805 45.100 -0.012 0.000 1.225 50 G HN 0.395 8.678 8.290 -0.012 0.000 0.526 51 D N 1.180 121.570 120.400 -0.016 0.000 2.992 51 D HA 0.146 4.774 4.640 -0.019 0.000 0.372 51 D C -1.234 175.052 176.300 -0.023 0.000 1.374 51 D CA -0.059 53.930 54.000 -0.018 0.000 0.769 51 D CB 0.141 40.933 40.800 -0.014 0.000 1.215 51 D HN 0.023 8.384 8.370 -0.015 0.000 0.473 52 M N 1.450 121.034 119.600 -0.028 0.000 2.762 52 M HA 0.346 4.806 4.480 -0.034 0.000 0.306 52 M C -2.417 173.850 176.300 -0.056 0.000 1.223 52 M CA -2.983 52.296 55.300 -0.036 0.000 0.896 52 M CB 1.336 33.919 32.600 -0.028 0.000 1.684 52 M HN -0.388 7.887 8.290 -0.026 0.000 0.491 53 P HA 0.129 4.476 4.420 -0.122 0.000 0.276 53 P C -2.048 175.186 177.300 -0.109 0.000 1.244 53 P CA -0.941 62.078 63.100 -0.134 0.000 0.801 53 P CB 0.655 32.203 31.700 -0.253 0.000 1.006 54 D N -0.198 120.137 120.400 -0.108 0.000 2.225 54 D HA -0.077 4.533 4.640 -0.049 0.000 0.248 54 D C -0.924 175.335 176.300 -0.068 0.000 1.096 54 D CA 0.111 54.070 54.000 -0.068 0.000 0.863 54 D CB 0.993 41.762 40.800 -0.052 0.000 1.156 54 D HN 0.024 8.320 8.370 -0.124 0.000 0.450 55 D N 2.795 123.177 120.400 -0.030 0.000 2.308 55 D HA 0.081 4.724 4.640 0.006 0.000 0.251 55 D C -1.093 175.212 176.300 0.008 0.000 1.127 55 D CA -0.270 53.732 54.000 0.003 0.000 0.876 55 D CB 1.565 42.381 40.800 0.027 0.000 1.176 55 D HN -0.231 8.127 8.370 -0.021 0.000 0.446 56 R N 1.678 122.190 120.500 0.020 0.000 2.686 56 R HA 0.436 4.939 4.340 0.015 -0.155 0.283 56 R C -0.137 176.180 176.300 0.027 0.000 0.978 56 R CA -1.705 54.406 56.100 0.018 0.000 0.897 56 R CB 3.748 34.054 30.300 0.009 0.000 1.192 56 R HN 0.076 8.368 8.270 0.036 0.000 0.457 57 c N 1.692 120.306 118.600 0.023 0.000 2.741 57 c HA 0.023 4.602 4.570 0.015 0.000 0.403 57 c C 1.193 175.289 174.090 0.010 0.000 1.282 57 c CA 0.755 57.094 56.329 0.017 0.000 2.053 57 c CB 1.005 43.529 42.510 0.023 0.000 2.731 57 c HN 0.530 8.679 8.230 0.022 0.094 0.680 58 T N -2.710 111.838 114.554 -0.010 0.000 3.086 58 T HA -0.046 4.304 4.350 0.001 0.000 0.250 58 T C 0.618 175.303 174.700 -0.026 0.000 1.074 58 T CA 0.829 62.919 62.100 -0.017 0.000 0.988 58 T CB 0.312 69.159 68.868 -0.035 0.000 0.988 58 T HN 0.625 8.850 8.240 -0.025 0.000 0.530 59 G N 0.789 109.577 108.800 -0.020 0.000 2.284 59 G HA2 -0.261 3.839 3.960 0.031 0.000 0.247 59 G HA3 -0.261 3.709 3.960 0.005 -0.007 0.247 59 G C 0.405 175.280 174.900 -0.042 0.000 1.012 59 G CA 1.176 46.275 45.100 -0.001 0.000 0.618 59 G HN 0.071 8.287 8.290 -0.014 0.066 0.521 60 Q N -0.983 118.730 119.800 -0.145 0.000 2.317 60 Q HA 0.057 4.225 4.340 -0.287 0.000 0.220 60 Q C -0.685 174.897 176.000 -0.697 0.000 0.873 60 Q CA -0.025 55.581 55.803 -0.328 0.000 0.936 60 Q CB 1.679 30.288 28.738 -0.215 0.000 1.105 60 Q HN -0.478 7.605 8.270 -0.120 0.114 0.520 61 S N 0.902 116.342 115.700 -0.432 0.000 2.462 61 S HA 0.115 4.227 4.470 -0.598 0.000 0.294 61 S C -0.815 173.658 174.600 -0.211 0.000 1.144 61 S CA -0.747 57.209 58.200 -0.405 0.000 1.088 61 S CB 1.202 64.295 63.200 -0.179 0.000 1.009 61 S HN -0.860 7.305 8.310 -0.242 0.000 0.484 62 A N 3.491 126.276 122.820 -0.058 0.000 1.898 62 A HA -0.076 4.625 4.320 0.384 -0.151 0.214 62 A C -1.250 176.413 177.584 0.132 0.000 1.183 62 A CA 1.562 53.778 52.037 0.298 0.000 0.622 62 A CB 0.771 20.092 19.000 0.536 0.000 0.824 62 A HN 0.430 8.479 8.150 -0.168 0.000 0.444 63 D N -3.217 117.231 120.400 0.080 0.000 2.339 63 D HA -0.034 4.641 4.640 0.060 0.000 0.245 63 D C -1.214 175.105 176.300 0.031 0.000 1.115 63 D CA -0.070 53.961 54.000 0.052 0.000 0.917 63 D CB 1.250 42.075 40.800 0.041 0.000 1.192 63 D HN -0.405 8.007 8.370 0.070 0.000 0.428 64 c N 2.364 120.983 118.600 0.032 0.000 2.394 64 c HA 0.273 4.858 4.570 0.025 0.000 0.362 64 c C -1.101 173.006 174.090 0.028 0.000 1.268 64 c CA -3.452 52.894 56.329 0.028 0.000 1.828 64 c CB -0.414 42.114 42.510 0.030 0.000 2.442 64 c HN 0.172 8.422 8.230 0.035 0.000 0.549 65 P HA 0.418 4.852 4.420 0.023 0.000 0.318 65 P C -1.451 175.883 177.300 0.056 0.000 1.309 65 P CA -0.220 62.898 63.100 0.031 0.000 0.736 65 P CB 0.808 32.521 31.700 0.021 0.000 1.440 66 R N -3.889 116.654 120.500 0.071 0.000 2.947 66 R HA 0.289 4.984 4.340 0.116 -0.286 0.253 66 R C -0.112 176.292 176.300 0.174 0.000 1.208 66 R CA -0.833 55.335 56.100 0.113 0.000 1.012 66 R CB 2.103 32.461 30.300 0.096 0.000 1.267 66 R HN -0.024 8.277 8.270 0.051 0.000 0.473 67 Y N 0.999 121.329 120.300 0.050 0.000 2.525 67 Y HA 0.281 4.859 4.550 0.046 0.000 0.365 67 Y C -0.860 175.115 175.900 0.124 0.000 0.929 67 Y CA 0.232 58.367 58.100 0.059 0.000 1.196 67 Y CB -0.274 38.206 38.460 0.035 0.000 1.232 67 Y HN 0.195 8.620 8.280 0.242 0.000 0.613 68 H N 0.000 119.031 119.070 -0.065 0.000 0.000 68 H HA 0.000 4.544 4.556 -0.021 0.000 0.000 68 H CA 0.000 56.017 56.048 -0.052 0.000 0.000 68 H CB 0.000 29.756 29.762 -0.010 0.000 0.000 68 H HN 0.000 8.327 8.280 0.078 0.000 0.000