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 2j6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARPKDRPSYc NLPADSGSGT KPEQRIYYNS AKKQcVTFTY NGKGGNGNNF DATA SEQUENCE SRTNDcRQTc QYPVG 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 A HA 0.000 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 R N 2.363 122.865 120.500 0.003 0.000 2.502 2 R HA 0.650 4.994 4.340 0.007 0.000 0.300 2 R C -2.641 173.661 176.300 0.002 0.000 0.984 2 R CA -1.279 54.824 56.100 0.005 0.000 0.882 2 R CB 2.346 32.649 30.300 0.005 0.000 1.180 2 R HN 0.624 8.895 8.270 0.002 0.000 0.444 3 P HA 0.328 4.746 4.420 -0.004 0.000 0.290 3 P C -1.627 175.672 177.300 -0.002 0.000 1.283 3 P CA -0.854 62.245 63.100 -0.000 0.000 0.869 3 P CB 1.227 32.928 31.700 0.001 0.000 1.100 4 K N 2.283 122.676 120.400 -0.012 0.000 2.640 4 K HA 0.195 4.508 4.320 -0.012 0.000 0.245 4 K C -0.819 175.760 176.600 -0.036 0.000 0.962 4 K CA -0.471 55.803 56.287 -0.022 0.000 0.896 4 K CB 1.061 33.544 32.500 -0.028 0.000 1.147 4 K HN 0.077 8.318 8.250 -0.015 0.000 0.445 5 D N 3.433 123.804 120.400 -0.048 0.000 2.414 5 D HA 0.022 4.633 4.640 -0.048 0.000 0.259 5 D C -0.098 176.152 176.300 -0.083 0.000 1.269 5 D CA -0.208 53.754 54.000 -0.064 0.000 1.028 5 D CB 0.890 41.642 40.800 -0.081 0.000 1.093 5 D HN 0.081 8.428 8.370 -0.039 0.000 0.545 6 R N 0.145 120.593 120.500 -0.087 0.000 2.697 6 R HA -0.071 4.220 4.340 -0.081 0.000 0.265 6 R C -0.186 176.031 176.300 -0.138 0.000 1.009 6 R CA -0.138 55.905 56.100 -0.094 0.000 1.099 6 R CB -1.469 28.787 30.300 -0.073 0.000 0.965 6 R HN 0.289 8.516 8.270 -0.071 0.000 0.428 7 P HA -0.479 3.798 4.420 -0.238 0.000 0.227 7 P C 0.718 177.908 177.300 -0.183 0.000 1.106 7 P CA 2.697 65.674 63.100 -0.205 0.000 0.998 7 P CB 0.056 31.609 31.700 -0.245 0.000 0.769 8 S N -4.840 110.766 115.700 -0.157 0.000 4.148 8 S HA -0.390 4.007 4.470 -0.122 0.000 0.515 8 S C 1.797 176.360 174.600 -0.063 0.000 1.828 8 S CA 3.016 61.090 58.200 -0.209 0.000 4.202 8 S CB -1.458 61.434 63.200 -0.513 0.000 0.562 8 S HN 0.143 8.386 8.310 -0.111 0.000 0.454 9 Y N 0.601 120.948 120.300 0.078 0.000 2.373 9 Y HA -0.109 4.500 4.550 0.099 0.000 0.293 9 Y C 2.662 178.734 175.900 0.287 0.000 1.129 9 Y CA 0.999 59.190 58.100 0.152 0.000 1.226 9 Y CB -0.418 38.156 38.460 0.190 0.000 1.000 9 Y HN 0.131 8.334 8.280 -0.054 0.044 0.549 10 c N -0.680 118.097 118.600 0.295 0.000 2.413 10 c HA -0.343 4.430 4.570 0.338 0.000 0.276 10 c C 1.002 175.350 174.090 0.431 0.000 1.236 10 c CA 3.730 60.154 56.329 0.159 0.000 1.735 10 c CB -1.379 40.785 42.510 -0.576 0.000 2.031 10 c HN -0.327 7.856 8.230 0.128 0.124 0.474 11 N N -2.850 116.037 118.700 0.313 0.000 2.461 11 N HA -0.053 5.015 4.740 0.546 0.000 0.188 11 N C -0.461 175.186 175.510 0.229 0.000 1.134 11 N CA 0.038 53.299 53.050 0.352 0.000 0.878 11 N CB 0.027 38.648 38.487 0.224 0.000 0.972 11 N HN -0.284 8.053 8.380 0.181 0.153 0.456 12 L N 0.560 121.912 121.223 0.215 0.000 2.467 12 L HA -0.034 4.347 4.340 0.069 0.000 0.270 12 L C -1.893 174.959 176.870 -0.029 0.000 1.205 12 L CA -1.210 53.688 54.840 0.097 0.000 0.828 12 L CB -0.578 41.548 42.059 0.112 0.000 1.101 12 L HN -0.917 7.271 8.230 0.295 0.218 0.479 13 P HA 0.068 4.276 4.420 -0.354 0.000 0.279 13 P C -1.393 175.545 177.300 -0.604 0.000 1.239 13 P CA -0.822 62.084 63.100 -0.323 0.000 0.789 13 P CB 0.666 32.241 31.700 -0.210 0.000 0.933 14 A N 2.635 124.831 122.820 -1.040 0.000 2.444 14 A HA -0.070 3.037 4.320 -2.022 0.000 0.273 14 A C -0.772 176.451 177.584 -0.602 0.000 1.136 14 A CA 0.020 51.217 52.037 -1.399 0.000 0.799 14 A CB 0.620 18.744 19.000 -1.460 0.000 1.081 14 A HN 0.237 7.952 8.150 -0.724 0.000 0.509 15 D N 3.541 123.709 120.400 -0.387 0.000 2.542 15 D HA 0.193 4.753 4.640 -0.133 0.000 0.252 15 D C -0.181 176.082 176.300 -0.061 0.000 1.222 15 D CA -0.296 53.609 54.000 -0.158 0.000 0.895 15 D CB 3.118 43.826 40.800 -0.154 0.000 1.207 15 D HN -0.059 8.048 8.370 -0.437 0.000 0.558 16 S N 2.851 118.541 115.700 -0.017 0.000 2.395 16 S HA -0.113 4.405 4.470 -0.016 -0.057 0.225 16 S C 0.410 174.928 174.600 -0.136 0.000 1.027 16 S CA 1.075 59.257 58.200 -0.031 0.000 0.965 16 S CB 0.999 64.219 63.200 0.034 0.000 0.812 16 S HN 0.357 8.648 8.310 -0.032 0.000 0.482 17 G N 1.911 110.648 108.800 -0.104 0.000 2.693 17 G HA2 -0.329 3.552 3.960 -0.132 0.000 0.226 17 G HA3 -0.329 3.637 3.960 -0.084 -0.056 0.226 17 G C -0.772 174.087 174.900 -0.068 0.000 1.354 17 G CA 0.086 45.126 45.100 -0.099 0.000 0.873 17 G HN -0.376 7.864 8.290 -0.082 0.000 0.562 18 S N 2.601 118.265 115.700 -0.060 0.000 2.575 18 S HA -0.096 4.354 4.470 -0.033 0.000 0.215 18 S C 0.542 175.120 174.600 -0.035 0.000 0.966 18 S CA 0.153 58.330 58.200 -0.039 0.000 0.911 18 S CB 0.576 63.757 63.200 -0.032 0.000 0.780 18 S HN 0.189 8.456 8.310 -0.072 0.000 0.514 19 G N 0.892 109.663 108.800 -0.049 0.000 2.777 19 G HA2 -0.259 3.686 3.960 -0.026 0.000 0.686 19 G HA3 -0.259 3.720 3.960 -0.051 -0.050 0.686 19 G C -1.655 173.230 174.900 -0.025 0.000 1.177 19 G CA -0.161 44.916 45.100 -0.038 0.000 0.775 19 G HN -0.420 7.750 8.290 -0.067 0.079 0.613 20 T N 1.325 115.869 114.554 -0.015 0.000 3.719 20 T HA 0.049 4.397 4.350 -0.002 0.000 0.285 20 T C -1.399 173.310 174.700 0.016 0.000 0.963 20 T CA 0.979 63.079 62.100 -0.001 0.000 1.154 20 T CB 2.346 71.213 68.868 -0.002 0.000 1.123 20 T HN 0.262 8.493 8.240 -0.014 0.000 0.448 21 K N 1.711 122.133 120.400 0.037 0.000 2.527 21 K HA 0.516 4.854 4.320 0.030 0.000 0.240 21 K C -2.591 174.050 176.600 0.070 0.000 0.989 21 K CA -3.301 53.016 56.287 0.051 0.000 0.985 21 K CB 1.081 33.618 32.500 0.061 0.000 1.221 21 K HN -0.357 7.919 8.250 0.043 0.000 0.458 22 P HA 0.281 4.944 4.420 0.043 -0.217 0.287 22 P C -1.105 176.206 177.300 0.017 0.000 1.307 22 P CA -0.929 62.189 63.100 0.031 0.000 0.777 22 P CB 0.640 32.347 31.700 0.013 0.000 0.883 23 E N 4.918 125.124 120.200 0.010 0.000 2.445 23 E HA 0.314 4.646 4.350 -0.030 0.000 0.273 23 E C -1.448 175.100 176.600 -0.086 0.000 0.961 23 E CA -1.690 54.687 56.400 -0.038 0.000 0.807 23 E CB 4.680 34.342 29.700 -0.065 0.000 1.362 23 E HN 0.521 8.901 8.360 0.033 0.000 0.453 24 Q N -0.095 119.647 119.800 -0.097 0.000 2.288 24 Q HA 0.327 4.722 4.340 -0.134 -0.136 0.254 24 Q C 0.341 176.212 176.000 -0.216 0.000 0.932 24 Q CA 0.709 56.438 55.803 -0.124 0.000 0.902 24 Q CB 0.969 29.672 28.738 -0.058 0.000 1.203 24 Q HN 0.299 8.527 8.270 -0.070 0.000 0.415 25 R N 0.599 120.890 120.500 -0.349 0.000 2.906 25 R HA 0.391 4.600 4.340 -0.219 0.000 0.258 25 R C -1.983 174.273 176.300 -0.073 0.000 1.156 25 R CA -2.914 52.962 56.100 -0.372 0.000 0.996 25 R CB 4.582 34.401 30.300 -0.802 0.000 1.259 25 R HN 0.757 8.784 8.270 -0.404 0.000 0.462 26 I N -2.724 117.985 120.570 0.231 0.000 2.656 26 I HA 0.608 5.154 4.170 0.342 -0.170 0.292 26 I C -2.091 174.393 176.117 0.612 0.000 1.144 26 I CA -0.587 60.941 61.300 0.380 0.000 1.038 26 I CB 3.441 41.561 38.000 0.201 0.000 1.244 26 I HN -0.143 8.205 8.210 0.231 0.000 0.420 27 Y N 1.671 122.238 120.300 0.445 0.000 2.588 27 Y HA 0.501 5.444 4.550 0.654 0.000 0.343 27 Y C -3.263 172.838 175.900 0.335 0.000 1.065 27 Y CA -2.391 55.947 58.100 0.398 0.000 1.038 27 Y CB 2.465 40.933 38.460 0.013 0.000 1.297 27 Y HN 0.968 9.211 8.280 0.114 0.105 0.467 28 Y N 1.918 122.397 120.300 0.299 0.000 2.359 28 Y HA 0.354 4.982 4.550 -0.138 -0.161 0.334 28 Y C -1.001 174.953 175.900 0.090 0.000 1.058 28 Y CA -0.919 57.213 58.100 0.054 0.000 1.244 28 Y CB 1.271 39.772 38.460 0.069 0.000 1.187 28 Y HN -0.065 8.695 8.280 0.800 0.000 0.510 29 N N 8.095 126.466 118.700 -0.548 0.000 2.513 29 N HA -0.073 4.660 4.740 -0.011 0.000 0.268 29 N C 0.141 175.336 175.510 -0.525 0.000 1.180 29 N CA 1.269 54.094 53.050 -0.375 0.000 0.948 29 N CB 1.217 39.483 38.487 -0.367 0.000 1.083 29 N HN 0.358 8.200 8.380 -0.678 0.131 0.455 30 S N 4.325 119.956 115.700 -0.115 0.000 2.327 30 S HA -0.183 4.359 4.470 0.120 0.000 0.213 30 S C 0.628 175.208 174.600 -0.034 0.000 1.032 30 S CA 3.478 61.683 58.200 0.008 0.000 0.960 30 S CB -0.404 62.837 63.200 0.069 0.000 0.900 30 S HN 0.230 8.461 8.310 -0.131 0.000 0.469 31 A N 1.665 124.468 122.820 -0.029 0.000 1.851 31 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 31 A C 1.166 178.716 177.584 -0.056 0.000 1.195 31 A CA 2.185 54.207 52.037 -0.024 0.000 0.622 31 A CB -0.474 18.521 19.000 -0.009 0.000 0.831 31 A HN -0.002 8.144 8.150 -0.006 0.000 0.444 32 K N -3.886 116.453 120.400 -0.101 0.000 2.366 32 K HA -0.076 4.217 4.320 -0.045 0.000 0.198 32 K C -0.381 176.136 176.600 -0.139 0.000 1.044 32 K CA 0.283 56.513 56.287 -0.096 0.000 0.973 32 K CB 0.070 32.516 32.500 -0.091 0.000 0.767 32 K HN -0.230 7.955 8.250 -0.109 0.000 0.475 33 K N -4.078 116.137 120.400 -0.308 0.000 3.148 33 K HA -0.356 3.517 4.320 -1.039 -0.176 0.267 33 K C -1.486 174.902 176.600 -0.353 0.000 0.996 33 K CA 0.670 56.707 56.287 -0.418 0.000 0.737 33 K CB -2.581 29.914 32.500 -0.009 0.000 1.308 33 K HN -0.459 7.527 8.250 -0.344 0.058 0.470 34 Q N -5.081 114.382 119.800 -0.561 0.000 3.105 34 Q HA 0.267 4.171 4.340 -0.831 -0.062 0.280 34 Q C -1.591 174.038 176.000 -0.617 0.000 1.042 34 Q CA -1.820 53.639 55.803 -0.573 0.000 0.857 34 Q CB 5.075 33.663 28.738 -0.251 0.000 1.468 34 Q HN -0.704 7.140 8.270 -0.710 0.000 0.494 35 c N 1.677 119.935 118.600 -0.570 0.000 2.478 35 c HA 0.738 5.310 4.570 -0.295 -0.179 0.334 35 c C -1.428 172.491 174.090 -0.286 0.000 1.106 35 c CA -1.411 54.711 56.329 -0.344 0.000 1.363 35 c CB -0.580 41.781 42.510 -0.250 0.000 1.941 35 c HN 0.424 8.325 8.230 -0.548 0.000 0.436 36 V N 5.588 125.273 119.914 -0.382 0.000 3.126 36 V HA 0.605 4.642 4.120 -0.137 0.000 0.314 36 V C -1.895 174.088 176.094 -0.186 0.000 1.138 36 V CA -2.913 59.227 62.300 -0.266 0.000 1.034 36 V CB 3.118 34.783 31.823 -0.264 0.000 1.075 36 V HN 0.976 8.829 8.190 -0.562 0.000 0.442 37 T N -2.397 112.162 114.554 0.008 0.000 2.882 37 T HA 0.787 5.467 4.350 0.226 -0.195 0.287 37 T C -0.681 174.268 174.700 0.414 0.000 1.014 37 T CA -0.869 61.333 62.100 0.170 0.000 1.049 37 T CB 0.950 69.869 68.868 0.084 0.000 1.001 37 T HN -0.124 8.117 8.240 0.003 0.000 0.525 38 F N -3.313 116.814 119.950 0.296 0.000 2.629 38 F HA 0.403 5.098 4.527 0.279 0.000 0.316 38 F C -2.426 173.489 175.800 0.190 0.000 1.081 38 F CA -2.156 56.028 58.000 0.307 0.000 0.954 38 F CB 2.006 41.203 39.000 0.328 0.000 1.337 38 F HN 0.579 8.917 8.300 0.243 0.107 0.474 39 T N 2.945 117.625 114.554 0.211 0.000 2.727 39 T HA 0.068 4.521 4.350 -0.028 -0.120 0.295 39 T C -1.267 173.454 174.700 0.034 0.000 0.915 39 T CA 1.437 63.568 62.100 0.052 0.000 1.066 39 T CB -0.466 68.466 68.868 0.107 0.000 0.891 39 T HN 0.108 8.581 8.240 0.389 0.000 0.516 40 Y N 8.986 129.088 120.300 -0.331 0.000 2.356 40 Y HA 0.123 4.692 4.550 0.032 0.000 0.334 40 Y C -1.793 174.052 175.900 -0.091 0.000 0.958 40 Y CA -1.054 56.904 58.100 -0.235 0.000 1.196 40 Y CB 1.942 40.087 38.460 -0.526 0.000 1.137 40 Y HN 0.747 8.936 8.280 -0.152 0.000 0.485 41 N N 7.784 126.420 118.700 -0.106 0.000 2.409 41 N HA 0.019 4.851 4.740 0.007 -0.088 0.174 41 N C 0.133 175.561 175.510 -0.136 0.000 1.037 41 N CA 0.588 53.594 53.050 -0.073 0.000 0.898 41 N CB 1.294 39.743 38.487 -0.063 0.000 1.010 41 N HN 0.708 8.978 8.380 -0.183 0.000 0.445 42 G N -3.082 105.440 108.800 -0.463 0.000 2.148 42 G HA2 -0.324 3.599 3.960 -0.062 0.000 0.157 42 G HA3 -0.324 3.103 3.960 -0.889 0.000 0.157 42 G C -0.791 173.961 174.900 -0.247 0.000 1.012 42 G CA 0.005 44.863 45.100 -0.404 0.000 0.677 42 G HN 0.102 7.998 8.290 -0.657 0.000 0.506 43 K N 0.188 120.444 120.400 -0.239 0.000 2.071 43 K HA 0.176 4.437 4.320 -0.098 0.000 0.308 43 K C 0.248 176.769 176.600 -0.132 0.000 0.953 43 K CA -1.375 54.832 56.287 -0.133 0.000 0.746 43 K CB 1.419 33.868 32.500 -0.086 0.000 3.469 43 K HN -0.833 7.254 8.250 -0.272 0.000 1.213 44 G N 2.361 111.105 108.800 -0.093 0.000 2.912 44 G HA2 -0.333 3.585 3.960 -0.069 0.000 0.309 44 G HA3 -0.333 3.589 3.960 -0.063 0.000 0.309 44 G C -0.296 174.550 174.900 -0.091 0.000 0.286 44 G CA 0.868 45.921 45.100 -0.079 0.000 1.199 44 G HN 0.324 8.570 8.290 -0.073 0.000 0.193 45 G N 2.062 110.818 108.800 -0.074 0.000 2.527 45 G HA2 -0.320 3.591 3.960 -0.082 0.000 0.227 45 G HA3 -0.320 3.604 3.960 -0.060 0.000 0.227 45 G C -1.437 173.413 174.900 -0.083 0.000 1.291 45 G CA -0.762 44.293 45.100 -0.075 0.000 0.904 45 G HN -0.231 8.021 8.290 -0.063 0.000 0.577 46 N N 0.607 119.250 118.700 -0.094 0.000 2.441 46 N HA -0.108 4.589 4.740 -0.071 0.000 0.251 46 N C -0.226 175.227 175.510 -0.096 0.000 1.242 46 N CA 0.705 53.696 53.050 -0.097 0.000 0.898 46 N CB 0.545 38.957 38.487 -0.124 0.000 1.100 46 N HN 0.003 8.334 8.380 -0.082 0.000 0.443 47 G N -1.523 107.248 108.800 -0.050 0.000 4.331 47 G HA2 -0.036 3.978 3.960 0.089 0.000 0.299 47 G HA3 -0.036 4.014 3.960 0.149 0.000 0.299 47 G C -1.227 173.691 174.900 0.030 0.000 1.158 47 G CA -0.759 44.381 45.100 0.066 0.000 0.916 47 G HN 0.239 8.495 8.290 -0.057 0.000 0.553 48 N N 1.803 120.434 118.700 -0.115 0.000 2.416 48 N HA -0.285 4.282 4.740 -0.287 0.000 0.271 48 N C -1.920 173.472 175.510 -0.198 0.000 1.245 48 N CA -0.025 52.885 53.050 -0.233 0.000 0.940 48 N CB 0.269 38.629 38.487 -0.212 0.000 1.175 48 N HN -0.636 7.591 8.380 -0.157 0.060 0.483 49 N N 3.578 122.128 118.700 -0.251 0.000 2.397 49 N HA 0.085 5.109 4.740 0.473 0.000 0.291 49 N C -1.594 173.654 175.510 -0.436 0.000 1.065 49 N CA 0.009 53.042 53.050 -0.028 0.000 0.884 49 N CB 2.951 41.440 38.487 0.003 0.000 1.551 49 N HN -0.482 7.607 8.380 -0.484 0.000 0.487 50 F N 4.843 124.910 119.950 0.195 0.000 2.449 50 F HA 0.301 4.859 4.527 0.053 0.000 0.342 50 F C -0.324 175.503 175.800 0.045 0.000 1.127 50 F CA -1.170 56.885 58.000 0.091 0.000 0.975 50 F CB 2.494 41.548 39.000 0.091 0.000 1.146 50 F HN 1.096 9.442 8.300 0.277 0.120 0.444 51 S N 1.728 117.500 115.700 0.120 0.000 2.540 51 S HA -0.039 4.426 4.470 -0.008 0.000 0.218 51 S C -0.757 173.869 174.600 0.043 0.000 0.977 51 S CA 0.067 58.279 58.200 0.020 0.000 0.918 51 S CB 0.607 63.773 63.200 -0.057 0.000 0.806 51 S HN 0.359 8.748 8.310 0.131 0.000 0.496 52 R N 0.969 121.523 120.500 0.090 0.000 2.532 52 R HA 0.238 4.602 4.340 0.039 0.000 0.297 52 R C -0.054 176.289 176.300 0.072 0.000 0.984 52 R CA -1.075 55.062 56.100 0.062 0.000 0.884 52 R CB 2.325 32.655 30.300 0.051 0.000 1.182 52 R HN -0.485 7.827 8.270 0.153 0.049 0.442 53 T N 6.005 120.588 114.554 0.048 0.000 2.759 53 T HA -0.314 4.063 4.350 0.045 0.000 0.269 53 T C 1.060 175.766 174.700 0.010 0.000 1.042 53 T CA 4.047 66.169 62.100 0.036 0.000 1.140 53 T CB 0.004 68.893 68.868 0.034 0.000 0.864 53 T HN 0.502 8.765 8.240 0.039 0.000 0.455 54 N N 0.003 118.711 118.700 0.012 0.000 2.309 54 N HA -0.155 4.582 4.740 -0.004 0.000 0.182 54 N C 1.848 177.345 175.510 -0.023 0.000 1.018 54 N CA 2.788 55.837 53.050 -0.002 0.000 0.876 54 N CB -0.971 37.519 38.487 0.006 0.000 0.972 54 N HN 0.383 8.767 8.380 0.021 0.008 0.434 55 D N 1.055 121.451 120.400 -0.007 0.000 2.183 55 D HA -0.003 4.620 4.640 -0.028 0.000 0.203 55 D C 1.857 178.044 176.300 -0.188 0.000 0.969 55 D CA 2.965 56.953 54.000 -0.021 0.000 0.842 55 D CB 0.059 40.917 40.800 0.096 0.000 0.957 55 D HN -0.249 7.972 8.370 0.024 0.164 0.484 56 c N -2.117 116.348 118.600 -0.225 0.000 2.450 56 c HA -0.237 3.741 4.570 -0.986 0.000 0.279 56 c C 1.832 175.733 174.090 -0.314 0.000 1.335 56 c CA 1.662 57.698 56.329 -0.489 0.000 1.749 56 c CB -1.682 40.629 42.510 -0.333 0.000 1.963 56 c HN -0.276 7.830 8.230 -0.070 0.081 0.501 57 R N 1.036 121.441 120.500 -0.157 0.000 2.103 57 R HA -0.392 3.902 4.340 -0.076 0.000 0.242 57 R C 2.609 178.841 176.300 -0.113 0.000 1.142 57 R CA 3.444 59.488 56.100 -0.093 0.000 0.960 57 R CB -0.632 29.649 30.300 -0.031 0.000 0.858 57 R HN 0.097 8.239 8.270 -0.109 0.063 0.439 58 Q N -1.788 117.938 119.800 -0.125 0.000 1.985 58 Q HA -0.199 4.098 4.340 -0.071 0.000 0.207 58 Q C 1.873 177.787 176.000 -0.144 0.000 0.996 58 Q CA 2.102 57.841 55.803 -0.106 0.000 0.851 58 Q CB -0.563 28.126 28.738 -0.081 0.000 0.921 58 Q HN -0.364 7.758 8.270 -0.118 0.077 0.418 59 T N 2.358 116.774 114.554 -0.230 0.000 2.486 59 T HA -0.321 3.908 4.350 -0.200 0.000 0.257 59 T C 0.147 174.662 174.700 -0.308 0.000 1.175 59 T CA 4.244 66.165 62.100 -0.298 0.000 1.207 59 T CB 0.621 69.106 68.868 -0.638 0.000 0.864 59 T HN -0.407 7.663 8.240 -0.284 0.000 0.405 60 c N -1.985 116.397 118.600 -0.363 0.000 3.195 60 c HA 0.087 4.523 4.570 -0.225 0.000 0.410 60 c C -1.941 172.037 174.090 -0.188 0.000 1.006 60 c CA -0.335 55.779 56.329 -0.358 0.000 1.300 60 c CB -0.068 41.905 42.510 -0.896 0.000 1.682 60 c HN 0.327 8.207 8.230 -0.373 0.127 0.549 61 Q N 2.232 121.986 119.800 -0.077 0.000 2.525 61 Q HA 0.021 4.345 4.340 -0.027 0.000 0.203 61 Q C -1.045 174.837 176.000 -0.196 0.000 0.947 61 Q CA 0.932 56.638 55.803 -0.161 0.000 0.881 61 Q CB 1.680 30.217 28.738 -0.336 0.000 1.049 61 Q HN 0.305 8.544 8.270 -0.051 0.000 0.600 62 Y N -1.654 118.717 120.300 0.117 0.000 2.842 62 Y HA 0.594 5.475 4.550 0.102 -0.269 0.334 62 Y C -1.701 174.250 175.900 0.084 0.000 1.019 62 Y CA -3.590 54.565 58.100 0.091 0.000 1.258 62 Y CB 0.110 38.590 38.460 0.034 0.000 1.106 62 Y HN -0.406 7.965 8.280 0.151 0.000 0.545 63 P HA 0.173 4.660 4.420 0.111 0.000 0.262 63 P C -1.446 175.936 177.300 0.136 0.000 1.620 63 P CA -0.597 62.592 63.100 0.149 0.000 1.089 63 P CB -0.786 30.993 31.700 0.132 0.000 1.601 64 V N -0.400 119.582 119.914 0.114 0.000 3.267 64 V HA 0.293 4.467 4.120 0.090 0.000 0.317 64 V C -0.212 175.913 176.094 0.050 0.000 1.131 64 V CA -2.032 60.319 62.300 0.085 0.000 1.031 64 V CB 0.723 32.590 31.823 0.074 0.000 1.159 64 V HN -0.442 7.811 8.190 0.106 0.000 0.454 65 G N 0.000 108.821 108.800 0.035 0.000 0.000 65 G HA2 0.000 nan 3.960 nan 0.000 0.000 65 G HA3 0.000 3.974 3.960 0.023 0.000 0.000 65 G CA 0.000 45.114 45.100 0.023 0.000 0.000 65 G HN 0.000 8.309 8.290 0.031 0.000 0.000