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 1bc6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYVITEPCIG TKDASCVEVC PVDCIHEGED QYYIDPDVCI DCGACEAVCP DATA SEQUENCE VSAIYHEDFV PEEWKSYIQK NRDFFKK 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 4.410 4.320 0.150 0.000 0.000 1 A C 0.000 177.422 177.584 -0.270 0.000 0.000 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.000 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.000 2 Y N 0.659 120.926 120.300 -0.054 0.000 2.367 2 Y HA 0.053 4.663 4.550 -0.084 -0.111 0.342 2 Y C -0.759 175.106 175.900 -0.059 0.000 0.979 2 Y CA 0.502 58.569 58.100 -0.056 0.000 1.161 2 Y CB 0.713 39.163 38.460 -0.017 0.000 1.155 2 Y HN -0.364 8.090 8.280 0.290 0.000 0.503 3 V N 2.606 122.540 119.914 0.033 0.000 3.102 3 V HA 0.261 4.411 4.120 0.049 0.000 0.312 3 V C -1.494 174.622 176.094 0.037 0.000 1.135 3 V CA -2.408 59.908 62.300 0.027 0.000 1.022 3 V CB 3.404 35.217 31.823 -0.017 0.000 1.056 3 V HN 0.885 8.945 8.190 -0.027 0.114 0.436 4 I N 1.545 122.122 120.570 0.012 0.000 3.112 4 I HA -0.185 3.953 4.170 -0.052 0.000 0.284 4 I C -0.574 175.469 176.117 -0.122 0.000 1.227 4 I CA 0.958 62.222 61.300 -0.060 0.000 1.369 4 I CB 0.884 38.857 38.000 -0.045 0.000 1.376 4 I HN -0.147 8.236 8.210 0.030 -0.155 0.608 5 T N 2.141 116.529 114.554 -0.275 0.000 2.977 5 T HA 0.206 4.248 4.350 -0.513 0.000 0.152 5 T C -0.866 173.183 174.700 -1.085 0.000 0.867 5 T CA -0.408 61.362 62.100 -0.551 0.000 0.917 5 T CB 1.517 70.262 68.868 -0.205 0.000 2.051 5 T HN 0.178 8.253 8.240 -0.275 0.000 0.350 6 E N -0.411 119.276 120.200 -0.854 0.000 3.566 6 E HA 0.350 4.225 4.350 -0.792 0.000 0.241 6 E C -1.329 175.021 176.600 -0.417 0.000 1.208 6 E CA 2.032 57.922 56.400 -0.850 0.000 1.773 6 E CB 0.084 28.857 29.700 -1.545 0.000 1.818 6 E HN 0.193 8.184 8.360 -0.615 0.000 0.865 7 P HA -0.237 4.135 4.420 -0.080 0.000 0.218 7 P C 0.253 177.488 177.300 -0.110 0.000 1.146 7 P CA 2.444 65.475 63.100 -0.115 0.000 0.813 7 P CB -0.600 31.086 31.700 -0.022 0.000 0.778 8 C N -3.763 115.450 119.300 -0.146 0.000 2.432 8 C HA -0.146 4.271 4.460 -0.072 0.000 0.282 8 C C 0.425 175.356 174.990 -0.099 0.000 1.388 8 C CA -0.376 58.579 59.018 -0.104 0.000 1.777 8 C CB -0.822 26.860 27.740 -0.097 0.000 1.882 8 C HN 0.044 8.115 8.230 -0.203 0.038 0.520 9 I N 1.803 122.294 120.570 -0.131 0.000 3.045 9 I HA -0.556 3.672 4.170 -0.112 -0.125 0.306 9 I C 1.159 177.234 176.117 -0.071 0.000 1.232 9 I CA 2.653 63.890 61.300 -0.104 0.000 1.415 9 I CB -1.207 36.736 38.000 -0.094 0.000 1.364 9 I HN 0.108 8.057 8.210 -0.179 0.153 0.538 10 G N 8.398 117.153 108.800 -0.075 0.000 2.212 10 G HA2 -0.459 3.454 3.960 -0.079 0.000 0.267 10 G HA3 -0.459 3.472 3.960 -0.048 0.000 0.267 10 G C -0.356 174.517 174.900 -0.046 0.000 1.002 10 G CA 0.884 45.947 45.100 -0.062 0.000 0.729 10 G HN 1.148 9.792 8.290 -0.095 -0.411 0.517 11 T N 4.893 119.421 114.554 -0.042 0.000 2.853 11 T HA 0.199 4.536 4.350 -0.021 0.000 0.317 11 T C -0.406 174.286 174.700 -0.013 0.000 1.059 11 T CA 0.007 62.092 62.100 -0.026 0.000 0.954 11 T CB -0.779 68.072 68.868 -0.028 0.000 0.994 11 T HN -0.181 7.870 8.240 -0.053 0.157 0.479 12 K N 5.741 126.136 120.400 -0.008 0.000 1.595 12 K HA -0.383 3.938 4.320 0.002 0.000 0.597 12 K C -2.372 174.247 176.600 0.033 0.000 1.876 12 K CA 1.325 57.615 56.287 0.006 0.000 0.933 12 K CB -1.056 31.446 32.500 0.005 0.000 1.604 12 K HN 0.255 8.497 8.250 -0.014 0.000 0.626 13 D N -0.243 120.193 120.400 0.061 0.000 2.643 13 D HA 0.047 4.847 4.640 0.266 0.000 0.283 13 D C -1.006 175.340 176.300 0.077 0.000 1.242 13 D CA -0.554 53.529 54.000 0.138 0.000 0.863 13 D CB 2.092 42.957 40.800 0.108 0.000 1.382 13 D HN -0.047 8.345 8.370 0.036 0.000 0.444 14 A N -0.606 122.245 122.820 0.053 0.000 6.366 14 A HA -0.370 3.882 4.320 -0.113 0.000 0.248 14 A C -1.063 176.472 177.584 -0.081 0.000 2.181 14 A CA 1.156 53.163 52.037 -0.051 0.000 0.702 14 A CB -0.359 18.627 19.000 -0.023 0.000 1.003 14 A HN 0.421 8.658 8.150 0.145 0.000 0.367 15 S N -4.530 111.118 115.700 -0.086 0.000 3.641 15 S HA -0.426 4.043 4.470 -0.083 -0.048 0.346 15 S C -0.301 174.230 174.600 -0.114 0.000 1.074 15 S CA 1.341 59.490 58.200 -0.086 0.000 1.026 15 S CB -1.808 61.356 63.200 -0.060 0.000 0.908 15 S HN 0.115 8.873 8.310 -0.084 -0.498 0.479 16 C N -7.893 111.312 119.300 -0.158 0.000 4.455 16 C HA 0.079 4.445 4.460 -0.156 0.000 0.439 16 C C 1.119 175.970 174.990 -0.231 0.000 0.959 16 C CA 1.395 60.303 59.018 -0.184 0.000 2.314 16 C CB -0.451 27.179 27.740 -0.184 0.000 2.819 16 C HN 0.462 9.041 8.230 -0.168 -0.450 0.375 17 V N 3.929 123.649 119.914 -0.323 0.000 2.324 17 V HA -0.454 3.448 4.120 -0.364 0.000 0.250 17 V C 0.493 176.455 176.094 -0.221 0.000 1.060 17 V CA 3.843 65.933 62.300 -0.349 0.000 1.042 17 V CB -0.321 31.203 31.823 -0.498 0.000 0.650 17 V HN 0.164 8.131 8.190 -0.373 0.000 0.450 18 E N -4.709 115.389 120.200 -0.171 0.000 2.358 18 E HA -0.171 4.112 4.350 -0.111 0.000 0.195 18 E C 0.968 177.503 176.600 -0.107 0.000 1.010 18 E CA 1.875 58.204 56.400 -0.120 0.000 0.856 18 E CB -0.743 28.901 29.700 -0.094 0.000 0.795 18 E HN 0.205 8.442 8.360 -0.178 0.016 0.504 19 V N -5.410 114.433 119.914 -0.119 0.000 3.052 19 V HA 0.058 4.126 4.120 -0.087 0.000 0.254 19 V C 0.414 176.446 176.094 -0.104 0.000 1.100 19 V CA -0.325 61.913 62.300 -0.104 0.000 1.112 19 V CB 0.140 31.899 31.823 -0.107 0.000 0.738 19 V HN -0.599 7.355 8.190 -0.140 0.152 0.469 20 C N 4.440 123.668 119.300 -0.121 0.000 2.627 20 C HA 0.238 4.631 4.460 -0.112 0.000 0.404 20 C C -0.154 174.781 174.990 -0.092 0.000 1.340 20 C CA -2.246 56.702 59.018 -0.116 0.000 1.758 20 C CB -0.422 27.232 27.740 -0.143 0.000 2.501 20 C HN -0.184 7.962 8.230 -0.140 0.000 0.588 21 P HA -0.025 4.364 4.420 -0.053 0.000 0.230 21 P C -1.025 176.247 177.300 -0.048 0.000 1.158 21 P CA 1.362 64.429 63.100 -0.055 0.000 0.769 21 P CB -0.266 31.407 31.700 -0.045 0.000 0.807 22 V N -6.971 112.909 119.914 -0.056 0.000 3.159 22 V HA 0.269 4.369 4.120 -0.033 0.000 0.333 22 V C -0.988 175.064 176.094 -0.069 0.000 1.424 22 V CA -1.406 60.866 62.300 -0.046 0.000 1.125 22 V CB 0.628 32.433 31.823 -0.030 0.000 1.075 22 V HN -0.789 7.298 8.190 -0.071 0.061 0.482 23 D N -2.692 117.649 120.400 -0.098 0.000 2.955 23 D HA -0.359 4.195 4.640 -0.143 0.000 0.226 23 D C -0.318 175.837 176.300 -0.241 0.000 1.178 23 D CA 2.059 55.982 54.000 -0.128 0.000 0.808 23 D CB -2.256 38.506 40.800 -0.063 0.000 1.099 23 D HN -0.187 7.964 8.370 -0.091 0.164 0.421 24 C N -5.873 113.246 119.300 -0.301 0.000 2.559 24 C HA 0.048 4.141 4.460 -0.612 0.000 0.300 24 C C -0.393 174.073 174.990 -0.873 0.000 1.288 24 C CA -2.178 56.529 59.018 -0.518 0.000 1.699 24 C CB 0.634 28.255 27.740 -0.199 0.000 1.819 24 C HN -0.745 7.323 8.230 -0.204 0.039 0.600 25 I N 1.778 121.944 120.570 -0.674 0.000 2.396 25 I HA 0.342 4.453 4.170 -0.379 -0.169 0.289 25 I C -0.062 175.681 176.117 -0.623 0.000 1.056 25 I CA 0.538 61.524 61.300 -0.523 0.000 1.365 25 I CB -0.232 37.544 38.000 -0.373 0.000 1.407 25 I HN -0.400 7.407 8.210 -0.520 0.091 0.509 26 H N 7.513 126.581 119.070 -0.003 0.000 2.906 26 H HA 0.438 5.048 4.556 0.089 0.000 0.337 26 H C -1.126 174.393 175.328 0.318 0.000 1.257 26 H CA -2.140 53.975 56.048 0.111 0.000 1.192 26 H CB 3.953 33.686 29.762 -0.049 0.000 1.912 26 H HN 0.983 9.123 8.280 -0.044 0.113 0.573 27 E N -0.968 119.497 120.200 0.441 0.000 2.277 27 E HA 0.409 4.819 4.350 0.100 0.000 0.274 27 E C -0.055 176.521 176.600 -0.040 0.000 1.022 27 E CA -0.946 55.551 56.400 0.163 0.000 0.853 27 E CB 0.477 30.230 29.700 0.089 0.000 1.086 27 E HN 0.199 8.828 8.360 0.448 0.000 0.397 28 G N 1.820 110.235 108.800 -0.642 0.000 2.795 28 G HA2 0.284 3.909 3.960 -0.560 0.000 0.267 28 G HA3 0.284 3.044 3.960 -2.067 -0.040 0.267 28 G C -0.948 173.774 174.900 -0.296 0.000 1.362 28 G CA -0.857 43.674 45.100 -0.949 0.000 1.048 28 G HN 0.049 7.966 8.290 -0.621 0.000 0.547 29 E N -0.448 119.686 120.200 -0.111 0.000 2.033 29 E HA -0.329 4.047 4.350 0.043 0.000 0.199 29 E C 0.590 177.133 176.600 -0.095 0.000 1.011 29 E CA 2.915 59.311 56.400 -0.006 0.000 0.815 29 E CB 0.075 29.823 29.700 0.079 0.000 0.755 29 E HN 0.224 8.551 8.360 -0.054 0.000 0.451 30 D N -3.148 117.173 120.400 -0.132 0.000 2.805 30 D HA -0.042 4.521 4.640 -0.128 0.000 0.271 30 D C -0.506 175.641 176.300 -0.255 0.000 1.166 30 D CA 0.572 54.484 54.000 -0.145 0.000 1.004 30 D CB 0.712 41.466 40.800 -0.076 0.000 1.136 30 D HN 0.377 8.675 8.370 -0.121 0.000 0.444 31 Q N -1.489 118.149 119.800 -0.269 0.000 2.237 31 Q HA 0.065 4.219 4.340 -0.309 0.000 0.219 31 Q C -0.666 175.059 176.000 -0.458 0.000 0.999 31 Q CA -0.478 55.146 55.803 -0.299 0.000 0.959 31 Q CB 1.191 29.832 28.738 -0.161 0.000 1.173 31 Q HN -0.253 7.899 8.270 -0.197 0.000 0.527 32 Y N -1.757 118.399 120.300 -0.240 0.000 2.299 32 Y HA -0.143 4.294 4.550 -0.298 -0.065 0.335 32 Y C 0.251 176.049 175.900 -0.170 0.000 1.287 32 Y CA 1.481 59.440 58.100 -0.235 0.000 1.424 32 Y CB 1.123 39.520 38.460 -0.105 0.000 1.326 32 Y HN 0.090 8.368 8.280 -0.003 0.000 0.567 33 Y N -2.491 117.933 120.300 0.206 0.000 2.662 33 Y HA 0.202 4.833 4.550 0.052 -0.050 0.335 33 Y C -1.280 174.707 175.900 0.145 0.000 1.066 33 Y CA -2.599 55.590 58.100 0.148 0.000 1.116 33 Y CB 3.503 42.079 38.460 0.193 0.000 1.308 33 Y HN 0.953 9.282 8.280 0.273 0.114 0.502 34 I N -1.485 119.285 120.570 0.332 0.000 2.533 34 I HA 0.301 4.639 4.170 -0.056 -0.201 0.290 34 I C -1.113 175.146 176.117 0.237 0.000 1.056 34 I CA -1.068 60.305 61.300 0.122 0.000 1.057 34 I CB 3.850 41.881 38.000 0.051 0.000 1.240 34 I HN 0.476 9.293 8.210 0.376 -0.382 0.423 35 D N 6.398 126.870 120.400 0.120 0.000 2.346 35 D HA 0.196 5.150 4.640 0.523 0.000 0.260 35 D C -0.327 176.058 176.300 0.142 0.000 1.252 35 D CA -2.003 52.148 54.000 0.252 0.000 0.895 35 D CB 2.381 43.287 40.800 0.176 0.000 1.097 35 D HN 0.029 8.320 8.370 -0.133 0.000 0.489 36 P HA 0.093 4.548 4.420 0.059 0.000 0.227 36 P C -0.251 177.089 177.300 0.067 0.000 1.161 36 P CA 1.281 64.425 63.100 0.073 0.000 0.788 36 P CB 0.653 32.375 31.700 0.037 0.000 0.822 37 D N -1.512 118.942 120.400 0.090 0.000 2.194 37 D HA -0.054 4.622 4.640 0.059 0.000 0.204 37 D C 1.464 177.804 176.300 0.067 0.000 0.964 37 D CA 1.514 55.559 54.000 0.075 0.000 0.846 37 D CB 0.085 40.937 40.800 0.087 0.000 0.962 37 D HN -0.004 8.709 8.370 0.127 -0.267 0.490 38 V N -0.575 119.382 119.914 0.072 0.000 2.323 38 V HA -0.186 3.962 4.120 0.047 0.000 0.244 38 V C 0.376 176.492 176.094 0.037 0.000 1.041 38 V CA 1.757 64.087 62.300 0.050 0.000 1.025 38 V CB 0.462 32.313 31.823 0.047 0.000 0.656 38 V HN -0.092 8.559 8.190 0.093 -0.405 0.451 39 C N 0.672 119.996 119.300 0.039 0.000 2.437 39 C HA -0.193 4.277 4.460 0.017 0.000 0.399 39 C C 0.981 176.007 174.990 0.060 0.000 1.478 39 C CA 0.928 59.971 59.018 0.042 0.000 1.538 39 C CB -0.391 27.387 27.740 0.065 0.000 2.506 39 C HN -0.545 7.712 8.230 0.046 0.000 0.603 40 I N 2.343 122.942 120.570 0.048 0.000 3.752 40 I HA 0.083 4.283 4.170 0.050 0.000 0.313 40 I C -0.814 175.348 176.117 0.076 0.000 1.304 40 I CA -1.132 60.198 61.300 0.049 0.000 1.171 40 I CB -0.649 37.366 38.000 0.025 0.000 1.038 40 I HN -0.078 8.149 8.210 0.028 0.000 0.427 41 D N -1.318 119.164 120.400 0.137 0.000 2.689 41 D HA -0.393 4.506 4.640 0.431 0.000 0.237 41 D C 0.253 176.646 176.300 0.155 0.000 1.148 41 D CA 1.577 55.718 54.000 0.235 0.000 0.656 41 D CB -1.784 39.121 40.800 0.176 0.000 1.050 41 D HN -0.464 7.886 8.370 0.144 0.106 0.426 42 C N -3.515 115.816 119.300 0.051 0.000 2.495 42 C HA 0.037 4.492 4.460 -0.008 0.000 0.275 42 C C 1.041 175.946 174.990 -0.143 0.000 1.392 42 C CA -0.773 58.223 59.018 -0.037 0.000 1.766 42 C CB 0.153 27.862 27.740 -0.052 0.000 1.933 42 C HN 0.229 8.479 8.230 0.055 0.013 0.519 43 G N 1.137 109.710 108.800 -0.378 0.000 2.543 43 G HA2 -0.540 2.504 3.960 -1.527 0.000 0.286 43 G HA3 -0.540 3.236 3.960 -0.441 -0.081 0.286 43 G C -0.091 174.547 174.900 -0.436 0.000 1.153 43 G CA 0.578 45.265 45.100 -0.688 0.000 0.968 43 G HN -0.379 7.659 8.290 -0.358 0.037 0.544 44 A N 0.880 123.536 122.820 -0.274 0.000 1.265 44 A HA -0.517 3.717 4.320 -0.143 0.000 0.291 44 A C 1.913 179.380 177.584 -0.194 0.000 1.196 44 A CA 2.177 54.102 52.037 -0.187 0.000 1.094 44 A CB -1.770 17.142 19.000 -0.146 0.000 1.471 44 A HN 0.407 8.415 8.150 -0.236 0.000 0.723 45 C N -1.059 118.111 119.300 -0.217 0.000 2.376 45 C HA -0.411 3.957 4.460 -0.154 0.000 0.275 45 C C 1.429 176.307 174.990 -0.187 0.000 1.200 45 C CA 2.570 61.474 59.018 -0.188 0.000 1.756 45 C CB -1.794 25.839 27.740 -0.177 0.000 2.050 45 C HN 0.115 8.150 8.230 -0.242 0.050 0.460 46 E N 3.088 123.125 120.200 -0.271 0.000 2.196 46 E HA -0.540 3.737 4.350 -0.120 0.000 0.222 46 E C 1.487 178.018 176.600 -0.115 0.000 1.072 46 E CA 3.149 59.426 56.400 -0.205 0.000 0.902 46 E CB -0.362 29.112 29.700 -0.376 0.000 0.780 46 E HN 0.056 8.166 8.360 -0.416 0.000 0.467 47 A N -3.421 119.329 122.820 -0.117 0.000 1.929 47 A HA -0.148 4.147 4.320 -0.041 0.000 0.216 47 A C 1.664 179.210 177.584 -0.063 0.000 1.176 47 A CA 2.451 54.447 52.037 -0.069 0.000 0.628 47 A CB 0.028 18.988 19.000 -0.067 0.000 0.816 47 A HN -0.128 7.782 8.150 -0.158 0.145 0.444 48 V N -6.406 113.460 119.914 -0.080 0.000 2.649 48 V HA 0.072 4.159 4.120 -0.055 0.000 0.248 48 V C 0.365 176.416 176.094 -0.071 0.000 1.054 48 V CA 0.207 62.465 62.300 -0.070 0.000 1.073 48 V CB -0.216 31.562 31.823 -0.076 0.000 0.699 48 V HN -0.723 7.407 8.190 -0.101 0.000 0.463 49 C N 4.728 123.974 119.300 -0.089 0.000 2.633 49 C HA 0.035 4.444 4.460 -0.084 0.000 0.415 49 C C -1.832 173.109 174.990 -0.081 0.000 1.393 49 C CA -1.495 57.467 59.018 -0.094 0.000 1.700 49 C CB -0.762 26.904 27.740 -0.123 0.000 2.541 49 C HN 0.059 8.227 8.230 -0.103 0.000 0.603 50 P HA -0.071 4.331 4.420 -0.030 0.000 0.258 50 P C -0.908 176.363 177.300 -0.048 0.000 1.187 50 P CA 0.918 63.993 63.100 -0.041 0.000 0.767 50 P CB -0.303 31.380 31.700 -0.028 0.000 0.770 51 V N 1.469 121.371 119.914 -0.020 0.000 3.525 51 V HA -0.499 3.648 4.120 0.045 0.000 0.200 51 V C -0.165 175.884 176.094 -0.075 0.000 0.451 51 V CA 1.012 63.320 62.300 0.013 0.000 1.037 51 V CB -1.956 29.905 31.823 0.063 0.000 1.164 51 V HN 0.388 8.572 8.190 -0.010 0.000 1.195 52 S N -1.829 113.773 115.700 -0.162 0.000 3.628 52 S HA -0.458 3.874 4.470 -0.230 0.000 0.373 52 S C -0.045 174.052 174.600 -0.838 0.000 0.968 52 S CA 1.289 59.284 58.200 -0.341 0.000 1.215 52 S CB -0.567 62.528 63.200 -0.174 0.000 0.912 52 S HN 0.159 8.257 8.310 -0.105 0.150 0.495 53 A N -2.138 120.385 122.820 -0.496 0.000 1.978 53 A HA -0.281 3.761 4.320 -0.464 0.000 0.220 53 A C 0.184 177.522 177.584 -0.409 0.000 1.170 53 A CA 1.898 53.672 52.037 -0.438 0.000 0.636 53 A CB 0.470 19.356 19.000 -0.191 0.000 0.810 53 A HN -0.462 7.519 8.150 -0.282 0.000 0.448 54 I N -0.642 119.754 120.570 -0.291 0.000 2.576 54 I HA -0.171 4.120 4.170 -0.058 -0.156 0.288 54 I C -1.023 175.029 176.117 -0.109 0.000 1.126 54 I CA 1.269 62.494 61.300 -0.125 0.000 1.362 54 I CB -1.288 36.681 38.000 -0.051 0.000 1.419 54 I HN -0.894 7.141 8.210 -0.269 0.013 0.533 55 Y N 6.543 126.923 120.300 0.133 0.000 2.509 55 Y HA 0.314 5.005 4.550 0.234 0.000 0.341 55 Y C -0.596 175.266 175.900 -0.064 0.000 1.038 55 Y CA -1.940 56.248 58.100 0.146 0.000 1.089 55 Y CB 3.924 42.503 38.460 0.198 0.000 1.241 55 Y HN 0.874 9.253 8.280 0.165 0.000 0.468 56 H N 4.401 123.362 119.070 -0.183 0.000 2.928 56 H HA -0.030 4.247 4.556 -0.751 -0.171 0.338 56 H C 1.320 176.478 175.328 -0.282 0.000 1.047 56 H CA 1.613 57.253 56.048 -0.680 0.000 1.435 56 H CB 1.199 30.070 29.762 -1.485 0.000 1.428 56 H HN 0.556 8.892 8.280 0.093 0.000 0.590 57 E N 6.817 126.380 120.200 -1.062 0.000 2.267 57 E HA -0.352 3.871 4.350 -0.212 0.000 0.197 57 E C 1.036 177.532 176.600 -0.174 0.000 0.998 57 E CA 3.186 59.329 56.400 -0.428 0.000 0.830 57 E CB -0.260 29.226 29.700 -0.357 0.000 0.751 57 E HN 0.484 7.961 8.360 -1.472 0.000 0.491 58 D N -2.520 117.821 120.400 -0.099 0.000 2.417 58 D HA 0.103 4.795 4.640 0.087 0.000 0.207 58 D C 0.130 176.623 176.300 0.321 0.000 1.075 58 D CA 0.399 54.483 54.000 0.139 0.000 0.851 58 D CB 0.924 41.838 40.800 0.190 0.000 0.976 58 D HN -0.782 7.371 8.370 -0.288 0.044 0.505 59 F N -1.276 118.733 119.950 0.098 0.000 2.206 59 F HA -0.147 4.387 4.527 0.011 0.000 0.298 59 F C 0.969 176.752 175.800 -0.029 0.000 1.090 59 F CA 0.426 58.446 58.000 0.034 0.000 1.323 59 F CB 0.284 39.332 39.000 0.080 0.000 1.028 59 F HN -0.417 7.926 8.300 0.286 0.128 0.492 60 V N 1.317 121.360 119.914 0.216 0.000 2.625 60 V HA -0.231 4.007 4.120 0.197 0.000 0.305 60 V C -1.913 174.247 176.094 0.111 0.000 1.055 60 V CA 0.547 62.956 62.300 0.181 0.000 1.209 60 V CB -0.248 31.691 31.823 0.194 0.000 0.877 60 V HN -0.080 8.231 8.190 0.201 0.000 0.489 61 P HA 0.046 4.424 4.420 -0.071 0.000 0.267 61 P C 0.529 177.807 177.300 -0.036 0.000 1.200 61 P CA -0.317 62.735 63.100 -0.081 0.000 0.772 61 P CB 0.720 32.241 31.700 -0.298 0.000 0.855 62 E N 3.101 123.268 120.200 -0.056 0.000 2.086 62 E HA -0.586 3.765 4.350 0.001 0.000 0.200 62 E C 1.956 178.534 176.600 -0.036 0.000 1.012 62 E CA 4.322 60.703 56.400 -0.032 0.000 0.812 62 E CB -0.059 29.615 29.700 -0.044 0.000 0.743 62 E HN 0.467 8.784 8.360 -0.071 0.000 0.453 63 E N -1.395 118.732 120.200 -0.122 0.000 2.086 63 E HA -0.313 3.981 4.350 -0.094 0.000 0.205 63 E C 2.018 178.638 176.600 0.033 0.000 1.027 63 E CA 3.020 59.327 56.400 -0.154 0.000 0.830 63 E CB -0.425 29.031 29.700 -0.407 0.000 0.751 63 E HN 0.287 8.544 8.360 -0.172 0.000 0.456 64 W N -4.527 116.811 121.300 0.065 0.000 3.290 64 W HA 0.152 4.912 4.660 0.166 0.000 0.287 64 W C 1.811 178.401 176.519 0.119 0.000 1.288 64 W CA -0.731 56.713 57.345 0.165 0.000 1.725 64 W CB -0.788 28.829 29.460 0.262 0.000 1.103 64 W HN 0.125 8.180 8.180 0.010 0.130 0.670 65 K N 1.184 121.712 120.400 0.212 0.000 2.281 65 K HA -0.418 3.976 4.320 0.123 0.000 0.203 65 K C 1.410 178.055 176.600 0.075 0.000 1.046 65 K CA 3.642 59.998 56.287 0.116 0.000 0.938 65 K CB -0.636 31.898 32.500 0.056 0.000 0.737 65 K HN -0.203 7.958 8.250 0.149 0.178 0.458 66 S N 0.993 116.724 115.700 0.052 0.000 2.372 66 S HA -0.375 4.068 4.470 -0.045 0.000 0.227 66 S C 2.057 176.609 174.600 -0.081 0.000 1.044 66 S CA 3.828 62.001 58.200 -0.045 0.000 1.050 66 S CB -0.339 62.796 63.200 -0.110 0.000 0.901 66 S HN -0.457 7.886 8.310 0.076 0.013 0.447 67 Y N 0.217 120.514 120.300 -0.006 0.000 2.224 67 Y HA -0.334 4.083 4.550 -0.221 0.000 0.289 67 Y C 2.009 177.803 175.900 -0.177 0.000 1.146 67 Y CA 3.590 61.606 58.100 -0.140 0.000 1.182 67 Y CB -0.363 38.017 38.460 -0.134 0.000 0.983 67 Y HN -0.327 7.931 8.280 0.182 0.131 0.524 68 I N 0.016 120.639 120.570 0.088 0.000 2.179 68 I HA -0.511 3.662 4.170 0.005 0.000 0.242 68 I C 2.149 178.258 176.117 -0.014 0.000 1.088 68 I CA 2.080 63.393 61.300 0.022 0.000 1.357 68 I CB -0.979 37.038 38.000 0.028 0.000 1.051 68 I HN -0.481 7.728 8.210 0.146 0.088 0.409 69 Q N -1.261 118.531 119.800 -0.013 0.000 2.170 69 Q HA -0.346 3.990 4.340 -0.007 0.000 0.203 69 Q C 2.521 178.489 176.000 -0.053 0.000 0.976 69 Q CA 2.955 58.744 55.803 -0.022 0.000 0.858 69 Q CB -0.779 27.948 28.738 -0.017 0.000 0.907 69 Q HN 0.140 8.412 8.270 0.003 0.000 0.433 70 K N 0.748 121.083 120.400 -0.108 0.000 2.002 70 K HA -0.408 3.866 4.320 -0.078 0.000 0.209 70 K C 2.054 178.483 176.600 -0.285 0.000 1.048 70 K CA 3.545 59.724 56.287 -0.180 0.000 0.930 70 K CB -0.260 32.071 32.500 -0.282 0.000 0.714 70 K HN 0.179 8.176 8.250 -0.100 0.193 0.438 71 N N -1.407 117.071 118.700 -0.371 0.000 2.104 71 N HA -0.396 4.061 4.740 -0.471 0.000 0.190 71 N C 2.113 177.600 175.510 -0.038 0.000 1.024 71 N CA 3.505 56.403 53.050 -0.254 0.000 0.853 71 N CB 0.048 38.511 38.487 -0.039 0.000 1.008 71 N HN 0.241 8.321 8.380 -0.321 0.107 0.424 72 R N -0.800 119.714 120.500 0.024 0.000 2.097 72 R HA -0.370 4.078 4.340 0.180 0.000 0.236 72 R C 2.604 178.908 176.300 0.007 0.000 1.135 72 R CA 3.416 59.560 56.100 0.074 0.000 0.934 72 R CB -0.101 30.228 30.300 0.049 0.000 0.846 72 R HN 0.137 8.401 8.270 -0.010 0.000 0.431 73 D N -0.708 119.682 120.400 -0.016 0.000 2.154 73 D HA -0.325 4.312 4.640 -0.005 0.000 0.190 73 D C 2.036 178.301 176.300 -0.058 0.000 1.003 73 D CA 3.599 57.596 54.000 -0.006 0.000 0.849 73 D CB -0.258 40.564 40.800 0.037 0.000 0.942 73 D HN -0.004 8.176 8.370 -0.023 0.177 0.446 74 F N -2.904 116.788 119.950 -0.430 0.000 2.115 74 F HA -0.312 3.989 4.527 -0.376 0.000 0.300 74 F C 1.051 176.417 175.800 -0.724 0.000 1.092 74 F CA 3.372 60.961 58.000 -0.686 0.000 1.245 74 F CB 0.157 38.497 39.000 -1.100 0.000 0.995 74 F HN -0.039 8.290 8.300 0.056 0.005 0.481 75 F N -5.629 114.440 119.950 0.197 0.000 2.654 75 F HA 0.151 4.698 4.527 0.034 0.000 0.303 75 F C -0.116 175.717 175.800 0.055 0.000 1.099 75 F CA -0.458 57.597 58.000 0.092 0.000 1.270 75 F CB -0.350 38.720 39.000 0.116 0.000 1.024 75 F HN -0.282 7.642 8.300 -0.422 0.124 0.548 76 K N -0.400 120.049 120.400 0.082 0.000 2.403 76 K HA 0.181 4.555 4.320 0.089 0.000 0.199 76 K C -0.893 175.721 176.600 0.023 0.000 1.199 76 K CA 0.564 56.891 56.287 0.065 0.000 0.924 76 K CB 2.772 35.304 32.500 0.053 0.000 1.137 76 K HN -0.216 7.855 8.250 0.000 0.179 0.510 77 K N 0.000 120.392 120.400 -0.013 0.000 0.000 77 K HA 0.000 4.311 4.320 -0.015 0.000 0.000 77 K CA 0.000 56.272 56.287 -0.026 0.000 0.000 77 K CB 0.000 32.490 32.500 -0.017 0.000 0.000 77 K HN 0.000 8.228 8.250 -0.037 0.000 0.000