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 1n4y_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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 K N 0.479 120.881 120.400 0.003 0.000 2.410 2 K HA 0.053 4.374 4.320 0.002 0.000 0.200 2 K C -0.713 175.889 176.600 0.003 0.000 1.023 2 K CA 0.103 56.391 56.287 0.003 0.000 1.149 2 K CB 0.234 32.735 32.500 0.002 0.000 0.859 2 K HN 0.078 8.329 8.250 0.003 0.000 0.514 3 E N -0.716 119.486 120.200 0.004 0.000 2.335 3 E HA 0.121 4.473 4.350 0.004 0.000 0.280 3 E C -2.091 174.512 176.600 0.006 0.000 0.918 3 E CA -0.232 56.171 56.400 0.005 0.000 0.765 3 E CB 2.816 32.520 29.700 0.006 0.000 1.218 3 E HN -0.569 7.723 8.360 0.004 0.070 0.425 4 c N 4.306 122.909 118.600 0.006 0.000 2.561 4 c HA 0.301 5.042 4.570 0.006 -0.167 0.319 4 c C -0.293 173.802 174.090 0.009 0.000 1.198 4 c CA -1.641 54.692 56.329 0.006 0.000 1.665 4 c CB 2.509 45.021 42.510 0.003 0.000 2.258 4 c HN 0.563 8.797 8.230 0.006 0.000 0.493 5 D N 0.750 121.156 120.400 0.011 0.000 2.366 5 D HA 0.203 4.854 4.640 0.018 0.000 0.205 5 D C -0.711 175.594 176.300 0.008 0.000 1.022 5 D CA 1.448 55.457 54.000 0.015 0.000 0.868 5 D CB 1.180 41.994 40.800 0.022 0.000 0.953 5 D HN 0.224 8.600 8.370 0.010 0.000 0.514 6 c N -2.726 115.876 118.600 0.004 0.000 2.630 6 c HA 0.419 4.986 4.570 -0.006 0.000 0.346 6 c C 0.200 174.288 174.090 -0.004 0.000 1.245 6 c CA -2.012 54.316 56.329 -0.002 0.000 1.804 6 c CB 3.064 45.573 42.510 -0.002 0.000 2.279 6 c HN -0.745 7.458 8.230 0.005 0.030 0.498 7 S N 0.623 116.318 115.700 -0.007 0.000 2.470 7 S HA 0.041 4.508 4.470 -0.005 0.000 0.222 7 S C 0.121 174.717 174.600 -0.005 0.000 1.024 7 S CA 1.491 59.687 58.200 -0.007 0.000 0.931 7 S CB 0.448 63.642 63.200 -0.010 0.000 0.791 7 S HN 0.506 9.096 8.310 -0.010 -0.287 0.513 8 S N 1.603 117.299 115.700 -0.006 0.000 2.509 8 S HA 0.436 4.904 4.470 -0.004 0.000 0.297 8 S C -1.115 173.484 174.600 -0.003 0.000 1.118 8 S CA -2.350 55.847 58.200 -0.005 0.000 1.074 8 S CB 0.549 63.745 63.200 -0.006 0.000 1.038 8 S HN -0.459 8.036 8.310 -0.007 -0.190 0.498 9 P HA 0.039 4.459 4.420 -0.000 0.000 0.229 9 P C -0.099 177.200 177.300 -0.001 0.000 1.160 9 P CA 1.150 64.250 63.100 -0.001 0.000 0.777 9 P CB 0.406 32.105 31.700 -0.001 0.000 0.814 10 E N -4.884 115.315 120.200 -0.002 0.000 2.427 10 E HA -0.036 4.313 4.350 -0.001 0.000 0.196 10 E C -0.252 176.347 176.600 -0.002 0.000 1.028 10 E CA -0.338 56.060 56.400 -0.002 0.000 0.864 10 E CB -1.005 28.693 29.700 -0.003 0.000 0.813 10 E HN 0.067 8.395 8.360 -0.003 0.030 0.514 11 N N 0.223 118.922 118.700 -0.003 0.000 2.454 11 N HA -0.082 4.655 4.740 -0.004 0.000 0.260 11 N C -0.360 175.150 175.510 -0.001 0.000 1.218 11 N CA -0.921 52.127 53.050 -0.003 0.000 0.904 11 N CB 0.634 39.119 38.487 -0.003 0.000 1.065 11 N HN -0.831 7.362 8.380 -0.003 0.185 0.462 12 P HA 0.193 4.614 4.420 0.001 0.000 0.224 12 P C -0.444 176.858 177.300 0.003 0.000 1.157 12 P CA 1.402 64.503 63.100 0.001 0.000 0.799 12 P CB 0.641 32.341 31.700 0.001 0.000 0.809 13 c N -4.013 114.590 118.600 0.004 0.000 2.435 13 c HA -0.165 4.410 4.570 0.009 0.000 0.279 13 c C 0.585 174.680 174.090 0.009 0.000 1.321 13 c CA 1.740 58.073 56.329 0.008 0.000 1.752 13 c CB -1.855 40.661 42.510 0.010 0.000 1.959 13 c HN -0.013 8.470 8.230 0.002 -0.251 0.500 14 c N -1.199 117.405 118.600 0.006 0.000 2.370 14 c HA 0.141 4.793 4.570 0.008 -0.077 0.354 14 c C -1.084 173.008 174.090 0.005 0.000 1.218 14 c CA 0.123 56.456 56.329 0.006 0.000 2.154 14 c CB 1.276 43.789 42.510 0.005 0.000 2.391 14 c HN -0.489 7.797 8.230 0.004 -0.053 0.540 15 D N 1.637 122.039 120.400 0.005 0.000 2.339 15 D HA 0.031 4.673 4.640 0.003 0.000 0.245 15 D C 1.131 177.433 176.300 0.003 0.000 1.115 15 D CA 0.027 54.029 54.000 0.003 0.000 0.917 15 D CB 2.748 43.550 40.800 0.004 0.000 1.192 15 D HN -0.308 8.065 8.370 0.006 0.000 0.428 16 A N 5.872 128.693 122.820 0.002 0.000 1.930 16 A HA -0.205 4.116 4.320 0.001 0.000 0.217 16 A C 0.886 178.471 177.584 0.002 0.000 1.175 16 A CA 2.422 54.460 52.037 0.001 0.000 0.627 16 A CB -0.035 18.966 19.000 0.001 0.000 0.815 16 A HN 0.512 8.663 8.150 0.002 0.000 0.443 17 A N -1.524 121.297 122.820 0.002 0.000 1.872 17 A HA -0.246 4.075 4.320 0.002 0.000 0.214 17 A C 0.878 178.464 177.584 0.002 0.000 1.187 17 A CA 2.947 54.985 52.037 0.002 0.000 0.614 17 A CB -0.156 18.846 19.000 0.002 0.000 0.826 17 A HN 0.215 8.755 8.150 0.002 -0.389 0.442 18 T N -5.838 108.718 114.554 0.003 0.000 2.942 18 T HA -0.104 4.248 4.350 0.003 0.000 0.265 18 T C 0.982 175.684 174.700 0.004 0.000 1.062 18 T CA 0.427 62.529 62.100 0.004 0.000 1.139 18 T CB 0.477 69.347 68.868 0.004 0.000 0.883 18 T HN -0.596 7.646 8.240 0.003 0.000 0.468 19 c N 1.499 120.102 118.600 0.004 0.000 4.465 19 c HA -0.371 4.261 4.570 0.003 -0.060 0.274 19 c C -2.213 171.880 174.090 0.006 0.000 1.337 19 c CA 1.063 57.394 56.329 0.004 0.000 1.822 19 c CB -2.468 40.044 42.510 0.003 0.000 1.357 19 c HN 0.122 8.146 8.230 0.003 0.208 0.753 20 K N -2.810 117.594 120.400 0.007 0.000 2.508 20 K HA 0.309 4.636 4.320 0.011 0.000 0.260 20 K C -1.461 175.145 176.600 0.010 0.000 0.949 20 K CA -1.954 54.338 56.287 0.009 0.000 0.834 20 K CB 4.497 37.002 32.500 0.009 0.000 1.365 20 K HN -0.444 7.805 8.250 0.006 0.004 0.437 21 L N 2.883 124.115 121.223 0.014 0.000 2.559 21 L HA -0.105 4.481 4.340 0.015 -0.237 0.274 21 L C 1.007 177.884 176.870 0.012 0.000 1.205 21 L CA 1.516 56.365 54.840 0.016 0.000 0.907 21 L CB -0.550 41.523 42.059 0.023 0.000 1.153 21 L HN 0.077 8.514 8.230 0.017 -0.197 0.490 22 R N 3.140 123.647 120.500 0.010 0.000 2.055 22 R HA -0.062 4.283 4.340 0.007 0.000 0.228 22 R C -0.906 175.399 176.300 0.009 0.000 1.143 22 R CA 1.891 57.996 56.100 0.008 0.000 0.945 22 R CB -2.145 28.159 30.300 0.007 0.000 0.841 22 R HN 0.134 8.410 8.270 0.010 0.000 0.429 23 P HA 0.054 4.479 4.420 0.009 0.000 0.286 23 P C 0.123 177.430 177.300 0.012 0.000 1.293 23 P CA -0.858 62.249 63.100 0.011 0.000 0.770 23 P CB 0.403 32.111 31.700 0.012 0.000 1.206 24 G N -1.552 107.255 108.800 0.011 0.000 3.090 24 G HA2 -0.038 3.926 3.960 0.008 0.000 0.259 24 G HA3 -0.038 3.926 3.960 0.008 0.000 0.259 24 G C -1.424 173.486 174.900 0.017 0.000 0.797 24 G CA -0.277 44.830 45.100 0.010 0.000 2.032 24 G HN 0.199 8.495 8.290 0.010 0.000 0.614 25 A N -0.466 122.369 122.820 0.024 0.000 2.346 25 A HA 0.255 4.601 4.320 0.044 0.000 0.313 25 A C -1.268 176.350 177.584 0.056 0.000 1.140 25 A CA -1.451 50.611 52.037 0.042 0.000 0.826 25 A CB 2.243 21.267 19.000 0.040 0.000 1.332 25 A HN -0.474 7.657 8.150 0.022 0.033 0.457 26 Q N -2.213 117.650 119.800 0.105 0.000 2.387 26 Q HA 0.298 4.686 4.340 0.080 0.000 0.208 26 Q C 0.137 176.268 176.000 0.218 0.000 0.935 26 Q CA 1.115 57.014 55.803 0.160 0.000 0.891 26 Q CB 2.694 31.582 28.738 0.251 0.000 1.007 26 Q HN 0.499 8.842 8.270 0.122 0.000 0.548 27 c N -6.521 112.194 118.600 0.192 0.000 3.213 27 c HA 0.382 5.021 4.570 0.115 0.000 0.319 27 c C -0.871 173.242 174.090 0.039 0.000 1.386 27 c CA -2.513 53.881 56.329 0.109 0.000 1.494 27 c CB 3.484 46.010 42.510 0.026 0.000 1.905 27 c HN -0.317 7.890 8.230 0.165 0.122 0.456 28 G N -1.359 107.446 108.800 0.008 0.000 2.798 28 G HA2 0.213 4.175 3.960 0.004 0.000 0.200 28 G HA3 0.213 4.174 3.960 0.001 0.000 0.200 28 G C -0.761 174.124 174.900 -0.024 0.000 1.092 28 G CA 0.212 45.311 45.100 -0.003 0.000 0.800 28 G HN 0.250 8.541 8.290 0.002 0.000 0.566 29 E N -2.058 118.118 120.200 -0.040 0.000 2.429 29 E HA 0.190 4.510 4.350 -0.050 0.000 0.276 29 E C -1.338 175.211 176.600 -0.084 0.000 0.953 29 E CA -0.849 55.520 56.400 -0.052 0.000 0.787 29 E CB 2.977 32.656 29.700 -0.035 0.000 1.307 29 E HN -0.466 7.870 8.360 -0.039 0.000 0.458 30 G N -1.962 106.787 108.800 -0.086 0.000 2.348 30 G HA2 -0.170 3.734 3.960 -0.092 0.000 0.606 30 G HA3 -0.170 3.817 3.960 -0.160 -0.123 0.606 30 G C -0.696 174.139 174.900 -0.108 0.000 1.466 30 G CA -0.485 44.547 45.100 -0.113 0.000 0.950 30 G HN -0.040 8.210 8.290 -0.067 0.000 0.657 31 L N 0.352 121.516 121.223 -0.098 0.000 2.217 31 L HA -0.160 4.142 4.340 -0.064 0.000 0.211 31 L C -0.232 176.581 176.870 -0.094 0.000 1.107 31 L CA 1.767 56.560 54.840 -0.078 0.000 0.783 31 L CB 0.215 42.238 42.059 -0.060 0.000 0.919 31 L HN 0.666 8.838 8.230 -0.096 0.000 0.442 32 c N -2.392 116.125 118.600 -0.139 0.000 2.974 32 c HA 0.174 4.681 4.570 -0.104 0.000 0.282 32 c C -1.272 172.694 174.090 -0.205 0.000 1.292 32 c CA -1.649 54.588 56.329 -0.154 0.000 1.710 32 c CB -1.854 40.556 42.510 -0.166 0.000 2.036 32 c HN 0.021 8.031 8.230 -0.169 0.119 0.629 33 c N 3.539 122.018 118.600 -0.203 0.000 2.168 33 c HA 0.533 5.124 4.570 -0.260 -0.177 0.333 33 c C -0.629 173.405 174.090 -0.094 0.000 1.106 33 c CA -0.823 55.388 56.329 -0.197 0.000 1.574 33 c CB -1.777 40.612 42.510 -0.202 0.000 2.055 33 c HN -0.426 7.489 8.230 -0.170 0.213 0.473 34 E N 8.247 128.412 120.200 -0.058 0.000 2.222 34 E HA 0.267 4.599 4.350 -0.030 0.000 0.267 34 E C -0.080 176.520 176.600 -0.001 0.000 0.884 34 E CA -1.763 54.621 56.400 -0.026 0.000 0.764 34 E CB 2.508 32.195 29.700 -0.020 0.000 1.169 34 E HN 0.507 8.835 8.360 -0.054 0.000 0.413 35 Q N 1.034 120.834 119.800 0.001 0.000 2.494 35 Q HA -0.367 3.977 4.340 0.007 0.000 0.272 35 Q C -1.355 174.658 176.000 0.021 0.000 1.145 35 Q CA 1.051 56.860 55.803 0.011 0.000 0.943 35 Q CB -1.880 26.868 28.738 0.016 0.000 1.338 35 Q HN 0.673 8.940 8.270 -0.006 0.000 0.492 36 c N -8.000 110.608 118.600 0.014 0.000 4.358 36 c HA -0.386 4.263 4.570 0.012 -0.072 0.287 36 c C -0.580 173.550 174.090 0.068 0.000 1.414 36 c CA 0.473 56.818 56.329 0.027 0.000 1.949 36 c CB -2.770 39.756 42.510 0.027 0.000 1.274 36 c HN 0.297 8.515 8.230 -0.000 0.012 0.793 37 K N -2.765 117.679 120.400 0.074 0.000 2.480 37 K HA 0.554 5.027 4.320 0.255 0.000 0.258 37 K C -1.756 174.952 176.600 0.181 0.000 0.990 37 K CA -2.280 54.107 56.287 0.167 0.000 0.857 37 K CB 3.865 36.434 32.500 0.116 0.000 1.384 37 K HN -0.601 7.517 8.250 0.034 0.152 0.446 38 F N 1.157 121.100 119.950 -0.011 0.000 2.438 38 F HA 0.172 4.813 4.527 -0.015 -0.123 0.360 38 F C 0.791 176.583 175.800 -0.013 0.000 1.118 38 F CA 0.518 58.510 58.000 -0.014 0.000 1.164 38 F CB -0.370 38.621 39.000 -0.014 0.000 1.131 38 F HN 0.159 9.176 8.300 0.602 -0.356 0.527 39 S N 4.827 120.564 115.700 0.060 0.000 2.580 39 S HA -0.059 4.438 4.470 0.045 0.000 0.266 39 S C -0.011 174.622 174.600 0.055 0.000 1.354 39 S CA 0.352 58.575 58.200 0.037 0.000 1.008 39 S CB 1.824 65.018 63.200 -0.009 0.000 0.898 39 S HN 0.737 9.025 8.310 -0.036 0.000 0.555 40 R N -0.303 120.219 120.500 0.037 0.000 2.679 40 R HA 0.010 4.381 4.340 0.052 0.000 0.269 40 R C -0.674 175.644 176.300 0.030 0.000 1.076 40 R CA 0.284 56.407 56.100 0.037 0.000 1.160 40 R CB 0.425 30.740 30.300 0.025 0.000 1.054 40 R HN 0.127 8.412 8.270 0.026 0.000 0.507 41 A N 0.742 123.586 122.820 0.040 0.000 2.488 41 A HA -0.297 4.199 4.320 0.048 -0.148 0.249 41 A C 0.610 178.211 177.584 0.028 0.000 1.083 41 A CA 0.675 52.742 52.037 0.051 0.000 0.768 41 A CB -0.709 18.343 19.000 0.085 0.000 1.017 41 A HN 0.211 8.388 8.150 0.044 0.000 0.496 42 G N 3.803 112.611 108.800 0.013 0.000 2.232 42 G HA2 -0.388 3.539 3.960 -0.056 0.000 0.226 42 G HA3 -0.388 3.559 3.960 -0.022 0.000 0.226 42 G C -0.687 174.188 174.900 -0.042 0.000 0.996 42 G CA -0.440 44.644 45.100 -0.027 0.000 0.626 42 G HN 0.478 8.667 8.290 0.017 0.112 0.509 43 K N 1.498 121.882 120.400 -0.026 0.000 2.382 43 K HA 0.061 4.366 4.320 -0.025 0.000 0.275 43 K C -0.236 176.341 176.600 -0.039 0.000 1.009 43 K CA -0.298 55.973 56.287 -0.026 0.000 0.970 43 K CB 0.993 33.483 32.500 -0.015 0.000 0.934 43 K HN -0.713 7.457 8.250 -0.013 0.072 0.479 44 I N 4.993 125.542 120.570 -0.034 0.000 2.505 44 I HA -0.163 4.141 4.170 -0.048 -0.163 0.287 44 I C 1.280 177.378 176.117 -0.032 0.000 1.104 44 I CA -1.165 60.114 61.300 -0.035 0.000 1.387 44 I CB -2.047 35.939 38.000 -0.023 0.000 1.404 44 I HN 0.321 8.515 8.210 -0.027 0.000 0.528 45 c N 5.272 123.850 118.600 -0.037 0.000 2.611 45 c HA 0.220 4.767 4.570 -0.038 0.000 0.282 45 c C 0.010 174.084 174.090 -0.026 0.000 1.321 45 c CA -1.370 54.937 56.329 -0.037 0.000 1.747 45 c CB 1.483 43.965 42.510 -0.047 0.000 2.124 45 c HN 0.410 8.615 8.230 -0.042 0.000 0.531 46 R N 0.623 121.112 120.500 -0.017 0.000 2.621 46 R HA 0.253 4.587 4.340 -0.010 0.000 0.284 46 R C -2.098 174.203 176.300 0.001 0.000 0.998 46 R CA -0.861 55.235 56.100 -0.007 0.000 0.895 46 R CB 3.414 33.715 30.300 0.001 0.000 1.195 46 R HN -0.766 7.493 8.270 -0.019 0.000 0.450 47 I N 5.508 126.079 120.570 0.002 0.000 2.395 47 I HA 0.160 4.335 4.170 0.009 0.000 0.289 47 I C -1.328 174.797 176.117 0.013 0.000 1.023 47 I CA -2.143 59.161 61.300 0.007 0.000 1.350 47 I CB 0.031 38.033 38.000 0.004 0.000 1.409 47 I HN 0.297 8.506 8.210 -0.001 0.000 0.507 48 P HA 0.158 4.594 4.420 0.026 0.000 0.275 48 P C -1.842 175.468 177.300 0.017 0.000 1.266 48 P CA -0.555 62.559 63.100 0.025 0.000 0.793 48 P CB 0.536 32.257 31.700 0.035 0.000 1.074 49 R N -1.467 119.043 120.500 0.016 0.000 2.668 49 R HA 0.103 4.450 4.340 0.011 0.000 0.272 49 R C -0.019 176.288 176.300 0.011 0.000 1.019 49 R CA -1.179 54.928 56.100 0.012 0.000 0.894 49 R CB 2.000 32.305 30.300 0.009 0.000 1.228 49 R HN -0.175 8.106 8.270 0.018 0.000 0.460 50 G N 5.572 114.378 108.800 0.009 0.000 2.574 50 G HA2 -0.373 3.591 3.960 0.006 0.000 0.301 50 G HA3 -0.373 3.591 3.960 0.007 0.000 0.301 50 G C -0.708 174.197 174.900 0.009 0.000 1.166 50 G CA 1.192 46.297 45.100 0.008 0.000 0.971 50 G HN 0.465 8.760 8.290 0.008 0.000 0.542 51 D N 2.240 122.645 120.400 0.008 0.000 2.395 51 D HA 0.108 4.753 4.640 0.008 0.000 0.213 51 D C 0.464 176.770 176.300 0.010 0.000 1.110 51 D CA -0.587 53.417 54.000 0.007 0.000 0.835 51 D CB 0.259 41.061 40.800 0.003 0.000 0.965 51 D HN 0.319 8.693 8.370 0.007 0.000 0.505 52 M N 2.520 122.129 119.600 0.016 0.000 2.241 52 M HA 0.136 4.625 4.480 0.015 0.000 0.335 52 M C -2.083 174.241 176.300 0.040 0.000 1.122 52 M CA -1.866 53.447 55.300 0.023 0.000 1.164 52 M CB -0.010 32.606 32.600 0.026 0.000 1.459 52 M HN -0.706 7.527 8.290 0.015 0.066 0.461 53 P HA 0.096 4.578 4.420 0.103 0.000 0.277 53 P C -1.912 175.471 177.300 0.140 0.000 1.240 53 P CA -0.700 62.470 63.100 0.116 0.000 0.798 53 P CB 0.543 32.324 31.700 0.134 0.000 0.979 54 D N 0.298 120.780 120.400 0.137 0.000 2.389 54 D HA -0.269 4.409 4.640 0.064 0.000 0.247 54 D C -0.871 175.481 176.300 0.088 0.000 1.128 54 D CA -0.480 53.570 54.000 0.084 0.000 0.884 54 D CB 0.708 41.532 40.800 0.039 0.000 1.194 54 D HN 0.046 8.499 8.370 0.139 0.000 0.441 55 D N 1.573 122.001 120.400 0.047 0.000 2.255 55 D HA 0.097 4.773 4.640 0.060 0.000 0.249 55 D C -0.938 175.319 176.300 -0.072 0.000 1.078 55 D CA -0.084 53.924 54.000 0.015 0.000 0.896 55 D CB 2.301 43.120 40.800 0.031 0.000 1.194 55 D HN -0.322 8.071 8.370 0.038 0.000 0.429 56 R N 1.124 121.541 120.500 -0.140 0.000 2.750 56 R HA 0.437 4.853 4.340 -0.105 -0.139 0.281 56 R C -0.768 175.482 176.300 -0.085 0.000 0.972 56 R CA -1.494 54.520 56.100 -0.144 0.000 0.912 56 R CB 3.838 33.984 30.300 -0.257 0.000 1.187 56 R HN -0.116 7.966 8.270 -0.144 0.102 0.464 57 c N 0.987 119.551 118.600 -0.060 0.000 2.657 57 c HA 0.023 4.552 4.570 -0.067 0.000 0.420 57 c C 2.161 176.227 174.090 -0.040 0.000 1.323 57 c CA 1.088 57.387 56.329 -0.050 0.000 1.894 57 c CB 0.296 42.786 42.510 -0.033 0.000 2.681 57 c HN 0.560 8.649 8.230 -0.055 0.108 0.613 58 T N 2.229 116.717 114.554 -0.110 0.000 2.857 58 T HA -0.274 3.890 4.350 -0.310 0.000 0.266 58 T C 1.403 176.086 174.700 -0.028 0.000 1.048 58 T CA 1.631 63.605 62.100 -0.209 0.000 1.139 58 T CB 0.481 69.155 68.868 -0.322 0.000 0.874 58 T HN 0.659 8.830 8.240 -0.114 0.000 0.455 59 G N 1.347 110.158 108.800 0.019 0.000 2.143 59 G HA2 -0.340 3.902 3.960 0.114 0.000 0.248 59 G HA3 -0.340 3.663 3.960 0.072 0.000 0.248 59 G C -1.110 173.862 174.900 0.120 0.000 0.991 59 G CA 0.232 45.382 45.100 0.084 0.000 0.689 59 G HN 0.340 8.608 8.290 0.003 0.024 0.522 60 Q N -1.356 118.510 119.800 0.110 0.000 2.023 60 Q HA 0.159 4.582 4.340 0.138 0.000 0.221 60 Q C -1.363 174.758 176.000 0.201 0.000 0.806 60 Q CA -0.405 55.473 55.803 0.125 0.000 1.052 60 Q CB 1.287 30.042 28.738 0.029 0.000 1.229 60 Q HN -0.373 7.894 8.270 0.050 0.033 0.440 61 S N -2.136 113.719 115.700 0.259 0.000 2.552 61 S HA 0.142 4.815 4.470 0.339 0.000 0.272 61 S C -1.340 173.053 174.600 -0.345 0.000 1.150 61 S CA -0.522 57.750 58.200 0.120 0.000 0.849 61 S CB 1.063 64.261 63.200 -0.003 0.000 1.113 61 S HN -0.679 7.782 8.310 0.252 0.000 0.458 62 A N 1.950 124.394 122.820 -0.627 0.000 2.021 62 A HA -0.010 3.590 4.320 -1.200 0.000 0.216 62 A C -0.983 176.380 177.584 -0.368 0.000 1.163 62 A CA 1.121 52.653 52.037 -0.842 0.000 0.676 62 A CB 0.547 19.107 19.000 -0.734 0.000 0.818 62 A HN 0.427 8.397 8.150 -0.301 0.000 0.453 63 D N -4.604 115.665 120.400 -0.219 0.000 2.228 63 D HA 0.159 4.717 4.640 -0.137 0.000 0.247 63 D C -1.569 174.668 176.300 -0.105 0.000 0.995 63 D CA -1.072 52.849 54.000 -0.132 0.000 0.903 63 D CB 3.219 43.969 40.800 -0.084 0.000 1.205 63 D HN -0.585 7.676 8.370 -0.182 0.000 0.459 64 c N 2.362 120.915 118.600 -0.079 0.000 2.452 64 c HA 0.331 4.856 4.570 -0.075 0.000 0.379 64 c C 0.054 174.121 174.090 -0.039 0.000 1.275 64 c CA -3.194 53.098 56.329 -0.061 0.000 2.056 64 c CB 0.491 42.971 42.510 -0.049 0.000 2.506 64 c HN 0.258 8.444 8.230 -0.073 0.000 0.560 65 P HA 0.044 4.457 4.420 -0.012 0.000 0.207 65 P C -0.375 176.936 177.300 0.019 0.000 1.212 65 P CA 1.756 64.849 63.100 -0.011 0.000 0.914 65 P CB 1.057 32.745 31.700 -0.020 0.000 0.750 66 R N -5.691 114.840 120.500 0.051 0.000 4.137 66 R HA -0.045 4.336 4.340 0.069 0.000 0.082 66 R C -1.053 175.357 176.300 0.184 0.000 0.716 66 R CA 1.234 57.391 56.100 0.096 0.000 1.733 66 R CB 2.475 32.834 30.300 0.099 0.000 1.564 66 R HN -0.140 8.160 8.270 0.049 0.000 0.427 67 Y N -2.493 117.835 120.300 0.047 0.000 2.861 67 Y HA 0.072 4.743 4.550 0.049 -0.092 0.284 67 Y C -1.918 174.070 175.900 0.147 0.000 1.006 67 Y CA -0.607 57.535 58.100 0.069 0.000 1.245 67 Y CB 1.299 39.795 38.460 0.060 0.000 1.415 67 Y HN -0.376 8.040 8.280 0.227 0.000 0.586 68 H N 0.000 119.060 119.070 -0.017 0.000 0.000 68 H HA 0.000 4.568 4.556 0.020 0.000 0.000 68 H CA 0.000 56.069 56.048 0.036 0.000 0.000 68 H CB 0.000 29.734 29.762 -0.047 0.000 0.000 68 H HN 0.000 8.309 8.280 0.048 0.000 0.000