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 2jqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTcLIcPEKD cQKVHTcRNE EKIcVKRFYD KNQLGWRAQR GcAVScPKAK DATA SEQUENCE PNETVQccST DKcNK 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 4.346 4.340 0.010 0.000 0.249 1 L C 0.000 176.881 176.870 0.019 0.000 1.165 1 L CA 0.000 54.848 54.840 0.014 0.000 0.813 1 L CB 0.000 42.070 42.059 0.018 0.000 0.961 2 T N 6.017 120.583 114.554 0.020 0.000 2.794 2 T HA 0.795 5.356 4.350 0.031 -0.193 0.280 2 T C -0.874 173.851 174.700 0.042 0.000 0.987 2 T CA -0.488 61.629 62.100 0.028 0.000 0.993 2 T CB 0.770 69.649 68.868 0.017 0.000 0.939 2 T HN 0.058 8.308 8.240 0.017 0.000 0.449 3 c N 3.188 121.828 118.600 0.065 0.000 2.888 3 c HA 0.365 4.963 4.570 0.047 0.000 0.308 3 c C -1.912 172.225 174.090 0.078 0.000 1.213 3 c CA -2.083 54.283 56.329 0.063 0.000 1.461 3 c CB 3.507 46.053 42.510 0.059 0.000 1.934 3 c HN 0.767 9.049 8.230 0.087 0.000 0.474 4 L N 1.354 122.609 121.223 0.053 0.000 2.290 4 L HA 0.549 5.106 4.340 0.062 -0.179 0.284 4 L C 0.051 176.938 176.870 0.028 0.000 1.078 4 L CA -0.930 53.938 54.840 0.046 0.000 0.815 4 L CB -0.789 41.289 42.059 0.031 0.000 1.162 4 L HN -0.056 8.199 8.230 0.042 0.000 0.435 5 I N 0.155 120.733 120.570 0.013 0.000 2.769 5 I HA 0.385 4.547 4.170 -0.014 0.000 0.298 5 I C -2.233 173.867 176.117 -0.030 0.000 1.128 5 I CA -2.308 58.975 61.300 -0.029 0.000 1.031 5 I CB 3.703 41.638 38.000 -0.109 0.000 1.235 5 I HN 0.924 9.042 8.210 0.030 0.110 0.423 6 c N 4.894 123.480 118.600 -0.023 0.000 3.145 6 c HA 0.104 4.663 4.570 -0.019 0.000 0.390 6 c C -2.144 171.950 174.090 0.007 0.000 1.061 6 c CA -1.117 55.206 56.329 -0.010 0.000 1.327 6 c CB 1.285 43.794 42.510 -0.002 0.000 1.697 6 c HN 0.555 8.774 8.230 -0.019 0.000 0.505 7 P HA 0.066 4.521 4.420 0.058 0.000 0.252 7 P C -1.360 175.985 177.300 0.075 0.000 1.694 7 P CA 0.239 63.371 63.100 0.052 0.000 1.163 7 P CB -1.114 30.617 31.700 0.051 0.000 1.934 8 E N 1.302 121.544 120.200 0.071 0.000 2.396 8 E HA 0.036 4.426 4.350 0.067 0.000 0.280 8 E C -0.025 176.582 176.600 0.013 0.000 1.065 8 E CA -0.514 55.913 56.400 0.045 0.000 0.831 8 E CB 3.204 32.909 29.700 0.007 0.000 1.272 8 E HN -0.275 8.088 8.360 0.056 0.031 0.443 9 K N -0.016 120.341 120.400 -0.072 0.000 1.977 9 K HA -0.198 4.044 4.320 -0.130 0.000 0.218 9 K C 0.206 176.759 176.600 -0.078 0.000 1.051 9 K CA 1.463 57.669 56.287 -0.136 0.000 0.953 9 K CB 0.007 32.362 32.500 -0.242 0.000 0.727 9 K HN 0.291 8.478 8.250 -0.105 0.000 0.445 10 D N -1.167 119.191 120.400 -0.070 0.000 2.477 10 D HA 0.035 4.650 4.640 -0.041 0.000 0.239 10 D C -1.323 174.959 176.300 -0.030 0.000 1.102 10 D CA -0.359 53.613 54.000 -0.047 0.000 0.901 10 D CB -1.763 39.008 40.800 -0.049 0.000 1.026 10 D HN -0.051 8.270 8.370 -0.081 0.000 0.515 11 c N 3.278 121.867 118.600 -0.019 0.000 3.213 11 c HA 0.010 4.575 4.570 -0.009 0.000 0.424 11 c C -2.552 171.536 174.090 -0.003 0.000 0.995 11 c CA 0.169 56.493 56.329 -0.010 0.000 1.109 11 c CB 1.698 44.203 42.510 -0.008 0.000 1.526 11 c HN 0.201 8.419 8.230 -0.020 0.000 0.616 12 Q N 3.227 123.029 119.800 0.002 0.000 2.280 12 Q HA 0.118 4.461 4.340 0.006 0.000 0.259 12 Q C -2.164 173.847 176.000 0.017 0.000 0.964 12 Q CA -0.572 55.236 55.803 0.008 0.000 0.844 12 Q CB 2.113 30.856 28.738 0.008 0.000 1.334 12 Q HN 0.157 8.429 8.270 0.003 0.000 0.423 13 K N 4.734 125.149 120.400 0.024 0.000 2.244 13 K HA 0.321 4.663 4.320 0.037 0.000 0.260 13 K C -0.967 175.674 176.600 0.070 0.000 0.951 13 K CA -1.672 54.640 56.287 0.043 0.000 0.826 13 K CB 2.761 35.290 32.500 0.047 0.000 1.108 13 K HN 0.308 8.455 8.250 0.017 0.113 0.433 14 V N 3.612 123.567 119.914 0.069 0.000 2.763 14 V HA -0.239 3.929 4.120 0.079 0.000 0.306 14 V C -1.171 175.012 176.094 0.149 0.000 1.059 14 V CA 0.624 62.974 62.300 0.082 0.000 1.138 14 V CB 0.207 32.058 31.823 0.047 0.000 0.940 14 V HN 0.279 8.500 8.190 0.052 0.000 0.489 15 H N 6.743 125.818 119.070 0.010 0.000 2.928 15 H HA 0.269 4.830 4.556 0.009 0.000 0.371 15 H C -1.269 174.064 175.328 0.009 0.000 1.186 15 H CA -0.874 55.180 56.048 0.010 0.000 1.134 15 H CB 4.301 34.070 29.762 0.012 0.000 1.824 15 H HN 0.549 8.828 8.280 0.153 0.094 0.554 16 T N 3.194 117.606 114.554 -0.237 0.000 2.809 16 T HA 0.396 4.870 4.350 -0.030 -0.142 0.296 16 T C 0.352 175.020 174.700 -0.054 0.000 1.015 16 T CA -0.382 61.651 62.100 -0.112 0.000 0.954 16 T CB 0.201 68.990 68.868 -0.133 0.000 0.950 16 T HN 0.172 7.973 8.240 -0.732 0.000 0.450 17 c N 9.218 127.837 118.600 0.032 0.000 2.882 17 c HA 0.041 4.660 4.570 0.081 0.000 0.492 17 c C -0.720 173.382 174.090 0.021 0.000 1.279 17 c CA -0.753 55.609 56.329 0.054 0.000 1.551 17 c CB -2.764 39.786 42.510 0.067 0.000 2.037 17 c HN 0.593 8.845 8.230 0.036 0.000 0.625 18 R N 2.480 122.979 120.500 -0.001 0.000 2.345 18 R HA -0.171 4.168 4.340 -0.001 0.000 0.331 18 R C -0.915 175.388 176.300 0.004 0.000 1.067 18 R CA 0.515 56.612 56.100 -0.004 0.000 0.962 18 R CB -0.925 29.364 30.300 -0.018 0.000 0.987 18 R HN -0.262 7.906 8.270 -0.021 0.089 0.451 19 N N 4.303 123.008 118.700 0.008 0.000 3.386 19 N HA -0.087 4.657 4.740 0.007 0.000 0.305 19 N C -1.371 174.144 175.510 0.010 0.000 1.380 19 N CA -0.217 52.838 53.050 0.010 0.000 0.832 19 N CB 1.663 40.159 38.487 0.015 0.000 1.714 19 N HN -0.276 8.108 8.380 0.008 0.000 0.419 20 E N -0.784 119.422 120.200 0.010 0.000 2.267 20 E HA -0.289 4.065 4.350 0.007 0.000 0.197 20 E C -0.396 176.210 176.600 0.010 0.000 0.998 20 E CA 1.758 58.163 56.400 0.008 0.000 0.830 20 E CB 0.103 29.807 29.700 0.008 0.000 0.751 20 E HN 0.272 8.638 8.360 0.010 0.000 0.491 21 E N -1.600 118.608 120.200 0.013 0.000 2.816 21 E HA -0.060 4.298 4.350 0.013 0.000 0.260 21 E C -0.160 176.449 176.600 0.014 0.000 1.414 21 E CA 0.392 56.801 56.400 0.015 0.000 1.074 21 E CB 0.462 30.174 29.700 0.020 0.000 1.123 21 E HN -0.485 7.841 8.360 0.015 0.043 0.664 22 K N -4.133 116.277 120.400 0.016 0.000 2.929 22 K HA 0.202 4.531 4.320 0.015 0.000 0.188 22 K C -0.011 176.600 176.600 0.018 0.000 1.654 22 K CA 0.610 56.906 56.287 0.015 0.000 1.349 22 K CB 4.038 36.545 32.500 0.011 0.000 1.879 22 K HN 0.211 8.367 8.250 0.017 0.105 0.626 23 I N -4.808 115.773 120.570 0.018 0.000 2.924 23 I HA 0.408 4.644 4.170 0.021 -0.054 0.316 23 I C -1.912 174.220 176.117 0.025 0.000 1.014 23 I CA -1.917 59.395 61.300 0.020 0.000 1.106 23 I CB 3.026 41.036 38.000 0.016 0.000 1.311 23 I HN -0.051 8.169 8.210 0.016 0.000 0.502 24 c N 1.327 119.943 118.600 0.027 0.000 2.340 24 c HA 0.468 5.056 4.570 0.031 0.000 0.323 24 c C -0.836 173.270 174.090 0.027 0.000 1.260 24 c CA -1.037 55.310 56.329 0.031 0.000 1.464 24 c CB -0.155 42.378 42.510 0.039 0.000 2.156 24 c HN 0.098 8.344 8.230 0.026 0.000 0.476 25 V N 4.537 124.465 119.914 0.024 0.000 2.667 25 V HA 0.479 4.749 4.120 0.025 -0.136 0.308 25 V C -1.870 174.241 176.094 0.029 0.000 1.048 25 V CA -1.426 60.887 62.300 0.023 0.000 0.928 25 V CB 2.432 34.264 31.823 0.013 0.000 1.004 25 V HN 0.885 9.089 8.190 0.023 0.000 0.444 26 K N 4.579 125.004 120.400 0.042 0.000 2.371 26 K HA 0.601 5.070 4.320 0.053 -0.117 0.251 26 K C -1.843 174.801 176.600 0.074 0.000 0.934 26 K CA -1.597 54.731 56.287 0.069 0.000 0.798 26 K CB 3.691 36.251 32.500 0.100 0.000 1.204 26 K HN 1.035 9.191 8.250 0.041 0.118 0.427 27 R N 4.615 125.160 120.500 0.075 0.000 2.538 27 R HA 1.022 5.548 4.340 -0.076 -0.232 0.292 27 R C -1.571 174.767 176.300 0.064 0.000 1.008 27 R CA -1.345 54.757 56.100 0.004 0.000 0.896 27 R CB 2.783 33.065 30.300 -0.030 0.000 1.187 27 R HN 0.913 9.119 8.270 0.080 0.112 0.440 28 F N 0.208 120.086 119.950 -0.120 0.000 2.626 28 F HA 0.770 5.313 4.527 -0.147 -0.104 0.311 28 F C -3.109 172.551 175.800 -0.234 0.000 1.088 28 F CA -2.386 55.491 58.000 -0.205 0.000 0.949 28 F CB 3.286 42.086 39.000 -0.333 0.000 1.322 28 F HN 0.573 8.538 8.300 -0.558 0.000 0.461 29 Y N 0.014 120.166 120.300 -0.246 0.000 2.409 29 Y HA 0.308 4.641 4.550 -0.362 0.000 0.343 29 Y C -2.350 173.377 175.900 -0.287 0.000 0.973 29 Y CA -0.889 57.045 58.100 -0.277 0.000 1.064 29 Y CB 4.117 42.477 38.460 -0.168 0.000 1.207 29 Y HN 0.685 8.867 8.280 0.013 0.106 0.452 30 D N 3.831 124.076 120.400 -0.258 0.000 2.575 30 D HA 0.431 5.347 4.640 0.127 -0.200 0.250 30 D C -1.817 174.530 176.300 0.079 0.000 1.279 30 D CA -1.342 52.643 54.000 -0.025 0.000 0.925 30 D CB 1.722 42.482 40.800 -0.066 0.000 1.261 30 D HN 0.014 8.006 8.370 -0.630 0.000 0.567 31 K N 2.410 122.942 120.400 0.220 0.000 2.430 31 K HA 0.327 4.724 4.320 0.128 0.000 0.268 31 K C -1.114 175.588 176.600 0.169 0.000 1.043 31 K CA -0.935 55.462 56.287 0.185 0.000 0.899 31 K CB 3.670 36.321 32.500 0.251 0.000 1.472 31 K HN -0.039 8.376 8.250 0.276 0.000 0.451 32 N N 0.309 119.084 118.700 0.124 0.000 2.240 32 N HA -0.205 4.595 4.740 0.100 0.000 0.250 32 N C -0.363 175.205 175.510 0.095 0.000 1.316 32 N CA 1.131 54.240 53.050 0.098 0.000 0.894 32 N CB 0.175 38.705 38.487 0.071 0.000 1.101 32 N HN 0.104 8.551 8.380 0.113 0.000 0.491 33 Q N -3.959 115.884 119.800 0.071 0.000 2.475 33 Q HA -0.260 4.109 4.340 0.049 0.000 0.280 33 Q C -1.437 174.606 176.000 0.072 0.000 1.234 33 Q CA 0.161 56.000 55.803 0.061 0.000 0.873 33 Q CB -0.729 28.040 28.738 0.052 0.000 1.256 33 Q HN 0.233 8.540 8.270 0.062 0.000 0.475 34 L N -3.177 118.096 121.223 0.084 0.000 3.755 34 L HA -0.304 4.097 4.340 0.102 0.000 0.587 34 L C -1.487 175.462 176.870 0.132 0.000 1.235 34 L CA 0.503 55.400 54.840 0.096 0.000 0.876 34 L CB -1.694 40.403 42.059 0.063 0.000 1.431 34 L HN -0.118 8.144 8.230 0.081 0.016 0.840 35 G N 0.435 109.348 108.800 0.188 0.000 2.557 35 G HA2 0.351 4.421 3.960 0.182 0.000 0.310 35 G HA3 0.351 4.425 3.960 0.190 0.000 0.310 35 G C -2.496 172.622 174.900 0.363 0.000 1.328 35 G CA 0.053 45.285 45.100 0.220 0.000 0.945 35 G HN -0.421 7.988 8.290 0.198 0.000 0.494 36 W N 6.669 128.032 121.300 0.105 0.000 3.651 36 W HA 0.640 5.648 4.660 0.179 -0.241 0.322 36 W C -2.379 174.207 176.519 0.112 0.000 1.132 36 W CA -0.178 57.241 57.345 0.123 0.000 1.277 36 W CB 2.513 32.017 29.460 0.074 0.000 1.249 36 W HN 0.215 8.576 8.180 0.302 0.000 0.448 37 R N 4.836 125.306 120.500 -0.051 0.000 2.604 37 R HA 0.446 4.860 4.340 0.124 0.000 0.281 37 R C -2.468 173.816 176.300 -0.028 0.000 1.020 37 R CA -1.212 54.905 56.100 0.027 0.000 0.899 37 R CB 4.289 34.619 30.300 0.050 0.000 1.205 37 R HN 0.287 8.425 8.270 -0.220 0.000 0.450 38 A N 1.705 124.551 122.820 0.043 0.000 2.413 38 A HA 0.505 5.021 4.320 0.138 -0.114 0.307 38 A C -1.377 176.246 177.584 0.064 0.000 1.087 38 A CA -1.328 50.754 52.037 0.076 0.000 0.750 38 A CB 3.143 22.177 19.000 0.056 0.000 1.296 38 A HN 0.277 8.475 8.150 0.080 0.000 0.423 39 Q N -1.349 118.493 119.800 0.069 0.000 2.364 39 Q HA 0.147 4.501 4.340 0.023 0.000 0.257 39 Q C -2.311 173.709 176.000 0.033 0.000 0.956 39 Q CA -0.092 55.733 55.803 0.036 0.000 0.924 39 Q CB 4.625 33.378 28.738 0.025 0.000 1.413 39 Q HN 0.388 8.722 8.270 0.106 0.000 0.418 40 R N 2.379 122.886 120.500 0.010 0.000 2.856 40 R HA 0.817 5.287 4.340 0.023 -0.116 0.258 40 R C -0.750 175.548 176.300 -0.003 0.000 1.066 40 R CA -1.625 54.479 56.100 0.006 0.000 1.045 40 R CB 3.008 33.302 30.300 -0.010 0.000 1.178 40 R HN 0.331 8.598 8.270 -0.005 0.000 0.499 41 G N -0.490 108.313 108.800 0.005 0.000 2.733 41 G HA2 0.262 4.227 3.960 0.007 0.000 0.297 41 G HA3 0.262 4.228 3.960 0.009 0.000 0.297 41 G C -2.841 172.071 174.900 0.020 0.000 1.452 41 G CA 0.388 45.494 45.100 0.010 0.000 0.940 41 G HN 0.286 8.583 8.290 0.012 0.000 0.547 42 c N 1.819 120.437 118.600 0.029 0.000 2.539 42 c HA 0.779 5.494 4.570 0.035 -0.125 0.392 42 c C 0.019 174.123 174.090 0.024 0.000 1.269 42 c CA -1.322 55.027 56.329 0.034 0.000 2.250 42 c CB -1.006 41.533 42.510 0.047 0.000 2.584 42 c HN 0.361 8.610 8.230 0.032 0.000 0.589 43 A N 2.483 125.315 122.820 0.021 0.000 2.483 43 A HA 0.337 4.666 4.320 0.014 0.000 0.306 43 A C -2.823 174.769 177.584 0.014 0.000 1.137 43 A CA 0.671 52.717 52.037 0.015 0.000 0.626 43 A CB 1.149 20.155 19.000 0.011 0.000 1.352 43 A HN 0.755 8.919 8.150 0.023 0.000 0.508 44 V N -6.454 113.466 119.914 0.010 0.000 3.199 44 V HA 0.430 4.557 4.120 0.010 0.000 0.331 44 V C -0.989 175.108 176.094 0.006 0.000 1.446 44 V CA -0.528 61.778 62.300 0.009 0.000 1.120 44 V CB -0.072 31.755 31.823 0.008 0.000 1.051 44 V HN 0.021 8.216 8.190 0.009 0.000 0.495 45 S N -0.786 114.918 115.700 0.006 0.000 2.564 45 S HA 0.099 4.571 4.470 0.003 0.000 0.274 45 S C -1.595 173.007 174.600 0.002 0.000 1.124 45 S CA -1.198 57.004 58.200 0.003 0.000 0.869 45 S CB 1.587 64.788 63.200 0.002 0.000 1.105 45 S HN -0.920 7.394 8.310 0.007 0.000 0.472 46 c N 5.596 124.196 118.600 0.001 0.000 2.439 46 c HA 0.367 4.937 4.570 -0.001 0.000 0.298 46 c C -1.560 172.526 174.090 -0.006 0.000 1.094 46 c CA -2.098 54.231 56.329 -0.001 0.000 1.609 46 c CB -0.876 41.634 42.510 0.000 0.000 1.723 46 c HN 0.566 8.796 8.230 0.000 0.000 0.423 47 P HA 0.116 4.530 4.420 -0.010 0.000 0.296 47 P C -1.487 175.803 177.300 -0.017 0.000 1.295 47 P CA -0.340 62.753 63.100 -0.011 0.000 0.754 47 P CB 1.126 32.819 31.700 -0.011 0.000 1.311 48 K N -3.235 117.152 120.400 -0.020 0.000 2.279 48 K HA 0.161 4.461 4.320 -0.032 0.000 0.238 48 K C -1.237 175.343 176.600 -0.033 0.000 1.084 48 K CA -1.204 55.066 56.287 -0.028 0.000 0.885 48 K CB 0.398 32.883 32.500 -0.025 0.000 1.319 48 K HN -0.048 8.191 8.250 -0.017 0.000 0.494 49 A N -2.503 120.291 122.820 -0.042 0.000 2.557 49 A HA 0.052 4.353 4.320 -0.031 0.000 0.292 49 A C -1.774 175.784 177.584 -0.044 0.000 1.139 49 A CA -0.457 51.554 52.037 -0.044 0.000 0.665 49 A CB 1.993 20.955 19.000 -0.063 0.000 1.285 49 A HN 0.047 8.170 8.150 -0.045 0.000 0.433 50 K N 0.613 120.995 120.400 -0.031 0.000 2.336 50 K HA 0.059 4.367 4.320 -0.020 0.000 0.262 50 K C -0.644 175.920 176.600 -0.061 0.000 0.992 50 K CA -1.386 54.886 56.287 -0.024 0.000 0.927 50 K CB -0.578 31.935 32.500 0.021 0.000 0.956 50 K HN 0.087 8.694 8.250 -0.018 -0.368 0.495 51 P HA 0.001 4.372 4.420 -0.082 0.000 0.234 51 P C -0.840 176.390 177.300 -0.116 0.000 1.167 51 P CA 1.102 64.157 63.100 -0.075 0.000 0.763 51 P CB 0.361 32.034 31.700 -0.046 0.000 0.835 52 N N -2.770 115.854 118.700 -0.127 0.000 2.349 52 N HA -0.062 4.554 4.740 -0.207 0.000 0.180 52 N C -0.028 175.156 175.510 -0.544 0.000 1.024 52 N CA 0.902 53.810 53.050 -0.236 0.000 0.869 52 N CB 0.724 39.170 38.487 -0.069 0.000 1.022 52 N HN -0.031 8.226 8.380 -0.072 0.079 0.433 53 E N -0.999 118.914 120.200 -0.478 0.000 2.397 53 E HA -0.133 3.552 4.350 -1.107 0.000 0.254 53 E C -0.572 175.701 176.600 -0.545 0.000 1.231 53 E CA 0.007 56.038 56.400 -0.614 0.000 0.954 53 E CB 0.893 30.501 29.700 -0.153 0.000 1.024 53 E HN -0.545 7.694 8.360 -0.201 0.000 0.481 54 T N 1.526 115.628 114.554 -0.753 0.000 2.848 54 T HA 0.306 4.365 4.350 -0.485 0.000 0.285 54 T C -1.770 172.584 174.700 -0.577 0.000 0.995 54 T CA -0.577 61.052 62.100 -0.785 0.000 0.970 54 T CB 1.866 69.889 68.868 -1.408 0.000 0.976 54 T HN 0.154 7.887 8.240 -0.846 0.000 0.441 55 V N 4.758 124.504 119.914 -0.280 0.000 2.789 55 V HA 0.882 5.148 4.120 -0.119 -0.217 0.311 55 V C -1.264 174.802 176.094 -0.047 0.000 1.073 55 V CA -2.218 60.003 62.300 -0.132 0.000 0.921 55 V CB 3.678 35.443 31.823 -0.096 0.000 1.009 55 V HN 0.362 8.410 8.190 -0.236 0.000 0.426 56 Q N 2.404 122.209 119.800 0.007 0.000 2.378 56 Q HA 0.414 4.762 4.340 0.013 0.000 0.262 56 Q C -2.363 173.657 176.000 0.033 0.000 0.978 56 Q CA -1.117 54.704 55.803 0.030 0.000 0.918 56 Q CB 1.868 30.646 28.738 0.068 0.000 1.415 56 Q HN 0.774 9.053 8.270 0.015 0.000 0.409 57 c N -1.372 117.242 118.600 0.023 0.000 2.848 57 c HA 0.960 5.720 4.570 0.027 -0.174 0.317 57 c C -0.830 173.273 174.090 0.022 0.000 1.260 57 c CA -2.341 54.002 56.329 0.022 0.000 1.656 57 c CB 2.359 44.878 42.510 0.015 0.000 2.174 57 c HN 0.412 8.652 8.230 0.017 0.000 0.479 58 c N 1.487 120.101 118.600 0.023 0.000 2.698 58 c HA 0.308 4.889 4.570 0.019 0.000 0.309 58 c C -0.923 173.178 174.090 0.019 0.000 1.186 58 c CA -0.152 56.190 56.329 0.021 0.000 1.474 58 c CB 3.971 46.496 42.510 0.024 0.000 2.020 58 c HN 0.445 8.689 8.230 0.024 0.000 0.474 59 S N 2.137 117.847 115.700 0.016 0.000 2.651 59 S HA 0.245 4.724 4.470 0.016 0.000 0.246 59 S C -1.165 173.443 174.600 0.014 0.000 1.039 59 S CA -0.054 58.155 58.200 0.015 0.000 1.013 59 S CB -0.017 63.190 63.200 0.012 0.000 0.861 59 S HN 0.644 8.964 8.310 0.015 0.000 0.485 60 T N 0.425 114.988 114.554 0.016 0.000 2.906 60 T HA 0.218 4.576 4.350 0.013 0.000 0.295 60 T C -1.406 173.304 174.700 0.017 0.000 1.075 60 T CA -2.745 59.364 62.100 0.014 0.000 1.005 60 T CB 2.816 71.691 68.868 0.013 0.000 1.136 60 T HN -0.824 7.355 8.240 0.018 0.071 0.498 61 D N 0.258 120.667 120.400 0.015 0.000 2.417 61 D HA -0.194 4.604 4.640 0.018 -0.147 0.250 61 D C 0.397 176.707 176.300 0.017 0.000 1.166 61 D CA 0.516 54.525 54.000 0.016 0.000 0.881 61 D CB -0.118 40.689 40.800 0.012 0.000 1.164 61 D HN 0.039 8.417 8.370 0.012 0.000 0.467 62 K N -0.205 120.208 120.400 0.021 0.000 3.274 62 K HA -0.448 3.887 4.320 0.025 0.000 0.300 62 K C -0.671 175.942 176.600 0.020 0.000 1.230 62 K CA 1.740 58.040 56.287 0.021 0.000 0.884 62 K CB -2.028 30.482 32.500 0.017 0.000 1.242 62 K HN 0.544 8.808 8.250 0.024 0.000 0.467 63 c N -2.355 116.258 118.600 0.021 0.000 2.576 63 c HA -0.099 4.482 4.570 0.019 0.000 0.281 63 c C -0.221 173.884 174.090 0.024 0.000 1.292 63 c CA 0.123 56.464 56.329 0.021 0.000 1.697 63 c CB 0.238 42.760 42.510 0.019 0.000 2.109 63 c HN -0.330 7.859 8.230 0.022 0.054 0.497 64 N N 1.446 120.163 118.700 0.028 0.000 2.394 64 N HA -0.294 4.465 4.740 0.032 0.000 0.277 64 N C -0.376 175.152 175.510 0.030 0.000 1.346 64 N CA 0.769 53.838 53.050 0.031 0.000 0.910 64 N CB -0.249 38.259 38.487 0.034 0.000 1.201 64 N HN 0.033 8.430 8.380 0.028 0.000 0.488 65 K N 0.000 120.418 120.400 0.029 0.000 0.000 65 K HA 0.000 4.332 4.320 0.021 0.000 0.000 65 K CA 0.000 56.301 56.287 0.024 0.000 0.000 65 K CB 0.000 32.515 32.500 0.025 0.000 0.000 65 K HN 0.000 8.270 8.250 0.033 0.000 0.000