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 2kbk_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDAYIAKPE NcVYEcGITQ DcNKLcTENG AESGYcQWGG KYGNAcWcIK DATA SEQUENCE LPDSVPIRVP GKcQ 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 V HA 0.000 4.101 4.120 -0.032 0.000 0.244 1 V C 0.000 176.080 176.094 -0.023 0.000 1.182 1 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 1 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 2 R N 0.012 120.488 120.500 -0.039 0.000 2.643 2 R HA 0.321 4.656 4.340 -0.007 0.000 0.269 2 R C -1.932 174.324 176.300 -0.074 0.000 1.037 2 R CA -1.497 54.586 56.100 -0.028 0.000 0.894 2 R CB 3.213 33.507 30.300 -0.009 0.000 1.238 2 R HN 0.528 8.717 8.270 -0.058 0.047 0.459 3 D N 3.483 123.862 120.400 -0.035 0.000 2.382 3 D HA 0.108 4.748 4.640 -0.272 -0.164 0.240 3 D C -0.452 175.673 176.300 -0.291 0.000 1.146 3 D CA 1.116 55.046 54.000 -0.117 0.000 0.897 3 D CB 0.493 41.441 40.800 0.248 0.000 1.197 3 D HN 0.298 8.687 8.370 0.031 0.000 0.432 4 A N -0.708 121.500 122.820 -1.020 0.000 2.410 4 A HA 0.158 4.093 4.320 -0.642 0.000 0.300 4 A C -2.606 174.040 177.584 -1.564 0.000 1.077 4 A CA 0.258 51.691 52.037 -1.006 0.000 0.610 4 A CB 2.263 21.062 19.000 -0.336 0.000 1.371 4 A HN 0.457 7.716 8.150 -1.485 0.000 0.510 5 Y N -0.448 119.539 120.300 -0.521 0.000 2.676 5 Y HA 0.227 4.646 4.550 -0.220 0.000 0.338 5 Y C -0.698 175.121 175.900 -0.134 0.000 1.057 5 Y CA -0.549 57.448 58.100 -0.171 0.000 1.314 5 Y CB -0.331 38.248 38.460 0.198 0.000 1.164 5 Y HN 0.303 8.544 8.280 -0.064 0.000 0.509 6 I N 3.687 124.213 120.570 -0.073 0.000 2.872 6 I HA -0.300 3.844 4.170 -0.042 0.000 0.291 6 I C -1.990 174.202 176.117 0.125 0.000 1.216 6 I CA 1.089 62.380 61.300 -0.015 0.000 1.424 6 I CB 0.752 38.706 38.000 -0.076 0.000 1.351 6 I HN -0.499 7.545 8.210 -0.277 0.000 0.592 7 A N 6.303 129.190 122.820 0.112 0.000 2.568 7 A HA 0.578 5.041 4.320 0.239 0.000 0.291 7 A C -2.414 175.225 177.584 0.092 0.000 1.159 7 A CA -0.782 51.332 52.037 0.127 0.000 0.679 7 A CB 3.168 22.189 19.000 0.035 0.000 1.285 7 A HN 0.092 8.280 8.150 0.064 0.000 0.428 8 K N -0.271 120.103 120.400 -0.044 0.000 2.324 8 K HA 0.607 4.939 4.320 0.021 0.000 0.253 8 K C -2.292 174.246 176.600 -0.104 0.000 0.932 8 K CA -3.704 52.544 56.287 -0.065 0.000 0.799 8 K CB 3.062 35.468 32.500 -0.156 0.000 1.154 8 K HN 0.401 8.557 8.250 -0.157 0.000 0.425 9 P HA 0.119 4.639 4.420 -0.061 -0.136 0.272 9 P C -0.793 176.466 177.300 -0.069 0.000 1.230 9 P CA -0.530 62.536 63.100 -0.057 0.000 0.788 9 P CB 0.816 32.497 31.700 -0.032 0.000 0.949 10 E N 1.605 121.767 120.200 -0.064 0.000 2.129 10 E HA 0.046 4.368 4.350 -0.047 0.000 0.283 10 E C -0.663 175.895 176.600 -0.070 0.000 1.080 10 E CA -0.378 55.989 56.400 -0.055 0.000 0.867 10 E CB -0.000 29.673 29.700 -0.045 0.000 1.056 10 E HN -0.227 8.096 8.360 -0.063 0.000 0.404 11 N N 3.218 121.878 118.700 -0.068 0.000 2.650 11 N HA -0.418 4.278 4.740 -0.073 0.000 0.272 11 N C -2.080 173.362 175.510 -0.112 0.000 1.058 11 N CA 1.018 54.019 53.050 -0.081 0.000 0.765 11 N CB -0.660 37.783 38.487 -0.074 0.000 0.902 11 N HN 0.396 8.743 8.380 -0.055 0.000 0.551 12 c N -1.096 117.427 118.600 -0.129 0.000 2.535 12 c HA 0.426 4.900 4.570 -0.159 0.000 0.319 12 c C -1.631 172.347 174.090 -0.186 0.000 1.171 12 c CA -0.914 55.313 56.329 -0.169 0.000 1.394 12 c CB 3.639 46.032 42.510 -0.195 0.000 1.990 12 c HN -0.061 8.099 8.230 -0.116 0.000 0.466 13 V N 0.937 120.754 119.914 -0.163 0.000 3.264 13 V HA 0.168 4.263 4.120 -0.041 0.000 0.304 13 V C -1.524 174.511 176.094 -0.098 0.000 1.086 13 V CA -0.138 62.109 62.300 -0.089 0.000 1.090 13 V CB 0.731 32.513 31.823 -0.069 0.000 1.112 13 V HN 0.098 8.189 8.190 -0.164 0.000 0.472 14 Y N 1.936 122.265 120.300 0.048 0.000 2.555 14 Y HA 0.212 4.791 4.550 0.048 0.000 0.326 14 Y C -1.351 174.612 175.900 0.105 0.000 0.984 14 Y CA -2.054 56.087 58.100 0.068 0.000 1.298 14 Y CB 0.749 39.251 38.460 0.070 0.000 1.094 14 Y HN 0.385 8.795 8.280 0.215 0.000 0.500 15 E N 3.117 123.487 120.200 0.283 0.000 2.442 15 E HA -0.075 4.580 4.350 0.223 -0.171 0.262 15 E C -1.110 175.655 176.600 0.275 0.000 1.004 15 E CA 0.222 56.765 56.400 0.237 0.000 0.928 15 E CB 0.223 30.023 29.700 0.166 0.000 0.937 15 E HN 0.165 8.659 8.360 0.224 0.000 0.446 16 c N 2.325 121.120 118.600 0.325 0.000 3.205 16 c HA 0.371 5.078 4.570 0.227 0.000 0.372 16 c C 1.359 175.738 174.090 0.481 0.000 1.892 16 c CA -0.696 55.828 56.329 0.326 0.000 1.516 16 c CB 3.198 45.893 42.510 0.309 0.000 2.371 16 c HN -0.320 8.289 8.230 0.355 -0.166 0.468 17 G N 1.074 110.045 108.800 0.285 0.000 2.241 17 G HA2 -0.340 3.401 3.960 -0.364 0.000 0.244 17 G HA3 -0.340 4.156 3.960 0.893 0.000 0.244 17 G C -0.525 174.482 174.900 0.179 0.000 0.998 17 G CA 2.092 47.323 45.100 0.219 0.000 0.621 17 G HN 0.375 8.730 8.290 0.108 0.000 0.519 18 I N -0.855 119.820 120.570 0.174 0.000 3.883 18 I HA -0.058 4.176 4.170 0.108 0.000 0.305 18 I C 0.545 176.701 176.117 0.066 0.000 1.247 18 I CA 1.483 62.854 61.300 0.119 0.000 1.350 18 I CB 0.124 38.203 38.000 0.132 0.000 1.194 18 I HN -0.106 8.124 8.210 0.198 0.099 0.441 19 T N -2.043 112.548 114.554 0.061 0.000 2.983 19 T HA -0.190 4.175 4.350 0.025 0.000 0.250 19 T C 0.562 175.262 174.700 0.001 0.000 1.037 19 T CA 0.259 62.375 62.100 0.027 0.000 1.142 19 T CB 0.175 69.054 68.868 0.019 0.000 0.876 19 T HN -0.669 7.625 8.240 0.089 0.000 0.455 20 Q N 0.310 120.108 119.800 -0.004 0.000 2.452 20 Q HA -0.395 3.926 4.340 -0.032 0.000 0.318 20 Q C -1.037 174.951 176.000 -0.020 0.000 1.386 20 Q CA 1.010 56.796 55.803 -0.028 0.000 0.872 20 Q CB -1.305 27.401 28.738 -0.053 0.000 1.151 20 Q HN 0.173 8.454 8.270 0.018 0.000 0.417 21 D N -3.436 116.952 120.400 -0.021 0.000 2.712 21 D HA 0.209 4.835 4.640 -0.023 0.000 0.300 21 D C -0.128 176.144 176.300 -0.047 0.000 1.521 21 D CA -0.403 53.577 54.000 -0.033 0.000 0.790 21 D CB 0.791 41.564 40.800 -0.045 0.000 1.155 21 D HN 0.165 8.524 8.370 -0.018 0.000 0.456 22 c N 0.006 118.592 118.600 -0.022 0.000 2.429 22 c HA -0.324 4.199 4.570 -0.079 0.000 0.277 22 c C 1.272 175.339 174.090 -0.039 0.000 1.262 22 c CA 4.130 60.442 56.329 -0.029 0.000 1.733 22 c CB -0.964 41.572 42.510 0.044 0.000 2.010 22 c HN 0.473 8.705 8.230 0.004 0.000 0.483 23 N N -0.088 118.610 118.700 -0.004 0.000 2.104 23 N HA -0.416 4.320 4.740 -0.026 -0.012 0.190 23 N C 1.468 176.960 175.510 -0.030 0.000 1.024 23 N CA 4.187 57.232 53.050 -0.008 0.000 0.853 23 N CB -0.158 38.346 38.487 0.029 0.000 1.008 23 N HN 0.544 8.938 8.380 0.023 0.000 0.424 24 K N 0.481 120.862 120.400 -0.032 0.000 2.001 24 K HA -0.291 4.011 4.320 -0.029 0.000 0.208 24 K C 2.191 178.759 176.600 -0.053 0.000 1.048 24 K CA 2.972 59.236 56.287 -0.037 0.000 0.932 24 K CB -0.141 32.338 32.500 -0.035 0.000 0.715 24 K HN -0.506 7.637 8.250 -0.027 0.091 0.437 25 L N -0.538 120.639 121.223 -0.075 0.000 2.012 25 L HA -0.385 3.907 4.340 -0.081 0.000 0.210 25 L C 1.568 178.388 176.870 -0.084 0.000 1.073 25 L CA 3.654 58.437 54.840 -0.095 0.000 0.748 25 L CB -0.121 41.841 42.059 -0.162 0.000 0.891 25 L HN -0.084 8.098 8.230 -0.079 0.000 0.431 26 c N -1.635 116.911 118.600 -0.090 0.000 2.436 26 c HA -0.337 4.172 4.570 -0.102 0.000 0.277 26 c C 2.556 176.599 174.090 -0.078 0.000 1.241 26 c CA 4.268 60.538 56.329 -0.099 0.000 1.721 26 c CB -1.727 40.704 42.510 -0.131 0.000 2.043 26 c HN 0.442 8.508 8.230 -0.091 0.110 0.472 27 T N 0.603 115.119 114.554 -0.063 0.000 2.652 27 T HA -0.356 4.227 4.350 -0.049 -0.262 0.267 27 T C 2.860 177.536 174.700 -0.040 0.000 1.039 27 T CA 3.265 65.337 62.100 -0.047 0.000 1.153 27 T CB -0.251 68.597 68.868 -0.033 0.000 0.863 27 T HN -0.057 8.146 8.240 -0.061 0.000 0.428 28 E N 0.748 120.925 120.200 -0.039 0.000 2.085 28 E HA -0.300 4.034 4.350 -0.026 0.000 0.194 28 E C 1.893 178.474 176.600 -0.032 0.000 0.994 28 E CA 2.508 58.889 56.400 -0.032 0.000 0.801 28 E CB -0.481 29.200 29.700 -0.032 0.000 0.743 28 E HN 0.025 8.359 8.360 -0.043 0.000 0.453 29 N N -3.471 115.206 118.700 -0.039 0.000 2.348 29 N HA -0.203 4.522 4.740 -0.026 0.000 0.185 29 N C 0.612 176.101 175.510 -0.036 0.000 1.019 29 N CA 1.568 54.597 53.050 -0.035 0.000 0.880 29 N CB 1.049 39.510 38.487 -0.042 0.000 0.965 29 N HN -0.281 8.065 8.380 -0.047 0.005 0.437 30 G N -3.652 105.124 108.800 -0.040 0.000 2.227 30 G HA2 -0.283 3.659 3.960 -0.031 0.000 0.168 30 G HA3 -0.283 3.657 3.960 -0.034 0.000 0.168 30 G C -1.339 173.533 174.900 -0.047 0.000 1.006 30 G CA -0.465 44.612 45.100 -0.037 0.000 0.684 30 G HN -0.320 7.769 8.290 -0.043 0.175 0.489 31 A N -0.660 122.123 122.820 -0.062 0.000 2.332 31 A HA 0.187 4.622 4.320 -0.077 -0.162 0.258 31 A C 0.249 177.796 177.584 -0.063 0.000 1.087 31 A CA -1.142 50.847 52.037 -0.079 0.000 0.802 31 A CB 1.741 20.669 19.000 -0.120 0.000 1.042 31 A HN -0.364 7.747 8.150 -0.064 0.000 0.489 32 E N 1.428 121.593 120.200 -0.058 0.000 2.106 32 E HA -0.177 4.156 4.350 -0.027 0.000 0.192 32 E C 0.106 176.687 176.600 -0.032 0.000 0.984 32 E CA 2.311 58.690 56.400 -0.035 0.000 0.806 32 E CB 0.736 30.423 29.700 -0.022 0.000 0.750 32 E HN 0.141 8.460 8.360 -0.068 0.000 0.458 33 S N -5.766 109.901 115.700 -0.055 0.000 2.727 33 S HA 0.136 4.587 4.470 -0.030 0.000 0.278 33 S C -2.151 172.372 174.600 -0.128 0.000 1.186 33 S CA -0.240 57.931 58.200 -0.047 0.000 0.836 33 S CB 2.241 65.448 63.200 0.012 0.000 1.186 33 S HN -0.260 8.001 8.310 -0.082 0.000 0.499 34 G N -1.038 107.681 108.800 -0.136 0.000 2.411 34 G HA2 0.383 4.107 3.960 -0.514 0.000 0.295 34 G HA3 0.383 4.216 3.960 -0.212 0.000 0.295 34 G C -2.574 172.242 174.900 -0.141 0.000 1.542 34 G CA 0.795 45.727 45.100 -0.281 0.000 0.814 34 G HN -0.486 7.783 8.290 -0.035 0.000 0.557 35 Y N -4.398 115.976 120.300 0.122 0.000 2.871 35 Y HA 0.384 4.960 4.550 0.043 0.000 0.331 35 Y C -2.605 173.372 175.900 0.129 0.000 1.378 35 Y CA -2.464 55.691 58.100 0.091 0.000 1.079 35 Y CB 0.631 39.134 38.460 0.072 0.000 1.441 35 Y HN 0.413 8.437 8.280 -0.426 0.000 0.446 36 c N 0.604 119.438 118.600 0.390 0.000 2.256 36 c HA 0.134 4.903 4.570 0.333 0.000 0.333 36 c C -0.086 174.230 174.090 0.376 0.000 1.183 36 c CA 0.299 56.808 56.329 0.299 0.000 1.692 36 c CB -1.852 40.699 42.510 0.069 0.000 2.274 36 c HN 0.624 9.033 8.230 0.299 0.000 0.509 37 Q N 5.010 125.123 119.800 0.520 0.000 2.452 37 Q HA 0.033 4.577 4.340 0.340 0.000 0.230 37 Q C -1.024 175.281 176.000 0.508 0.000 1.180 37 Q CA -1.263 54.827 55.803 0.478 0.000 0.914 37 Q CB -0.016 29.059 28.738 0.562 0.000 1.408 37 Q HN 0.430 9.032 8.270 0.553 0.000 0.520 38 W N 6.492 127.872 121.300 0.134 0.000 2.072 38 W HA -0.090 4.640 4.660 0.117 0.000 0.413 38 W C -0.201 176.360 176.519 0.070 0.000 0.865 38 W CA -0.649 56.754 57.345 0.096 0.000 1.579 38 W CB -1.385 28.110 29.460 0.059 0.000 1.720 38 W HN -0.278 8.150 8.180 0.412 0.000 0.301 39 G N 3.663 112.577 108.800 0.190 0.000 2.508 39 G HA2 -0.169 3.808 3.960 0.029 0.000 0.232 39 G HA3 -0.169 3.846 3.960 0.092 0.000 0.232 39 G C -1.652 173.317 174.900 0.115 0.000 1.450 39 G CA -0.352 44.806 45.100 0.096 0.000 0.923 39 G HN -0.416 8.000 8.290 0.211 0.000 0.559 40 G N -1.511 107.367 108.800 0.130 0.000 2.820 40 G HA2 0.444 4.513 3.960 0.182 0.000 0.291 40 G HA3 0.444 4.570 3.960 0.245 -0.019 0.291 40 G C 0.165 175.056 174.900 -0.015 0.000 1.323 40 G CA -1.327 43.863 45.100 0.149 0.000 1.055 40 G HN -0.408 7.807 8.290 0.105 0.138 0.520 41 K N -0.529 119.811 120.400 -0.099 0.000 2.113 41 K HA -0.161 4.034 4.320 -0.208 0.000 0.208 41 K C 0.198 176.547 176.600 -0.419 0.000 1.047 41 K CA 2.399 58.502 56.287 -0.306 0.000 0.928 41 K CB 0.019 32.238 32.500 -0.468 0.000 0.716 41 K HN 0.453 8.702 8.250 -0.001 0.000 0.446 42 Y N -2.501 117.728 120.300 -0.118 0.000 2.708 42 Y HA 0.110 4.614 4.550 -0.077 0.000 0.287 42 Y C -0.708 175.134 175.900 -0.096 0.000 1.145 42 Y CA -1.268 56.764 58.100 -0.113 0.000 1.249 42 Y CB -0.181 38.188 38.460 -0.150 0.000 1.152 42 Y HN -0.573 7.554 8.280 -0.231 0.014 0.532 43 G N 0.620 109.430 108.800 0.017 0.000 2.508 43 G HA2 -0.310 3.633 3.960 -0.028 0.000 0.220 43 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.220 43 G C -1.608 173.312 174.900 0.033 0.000 1.287 43 G CA -0.454 44.645 45.100 -0.001 0.000 0.916 43 G HN -0.316 7.762 8.290 -0.027 0.196 0.574 44 N N 1.467 120.169 118.700 0.004 0.000 2.470 44 N HA 0.250 5.338 4.740 0.215 -0.219 0.268 44 N C -1.127 174.518 175.510 0.225 0.000 1.136 44 N CA -0.215 52.905 53.050 0.116 0.000 0.961 44 N CB 0.237 38.669 38.487 -0.092 0.000 1.067 44 N HN 0.105 8.445 8.380 -0.066 0.000 0.468 45 A N 1.427 124.467 122.820 0.367 0.000 2.594 45 A HA 0.415 5.085 4.320 0.320 -0.159 0.295 45 A C -1.623 176.278 177.584 0.529 0.000 1.071 45 A CA -1.147 51.122 52.037 0.386 0.000 0.685 45 A CB 3.286 22.431 19.000 0.240 0.000 1.285 45 A HN 0.463 8.891 8.150 0.462 0.000 0.405 46 c N 2.430 121.281 118.600 0.418 0.000 2.619 46 c HA 0.022 4.916 4.570 0.337 -0.122 0.389 46 c C -0.392 173.906 174.090 0.346 0.000 1.314 46 c CA 1.587 58.114 56.329 0.331 0.000 1.678 46 c CB -2.018 40.595 42.510 0.172 0.000 2.398 46 c HN 0.236 8.690 8.230 0.373 0.000 0.582 47 W N 5.857 127.209 121.300 0.085 0.000 2.303 47 W HA 0.046 4.610 4.660 -0.161 0.000 0.334 47 W C -2.200 174.111 176.519 -0.346 0.000 1.197 47 W CA -0.813 56.415 57.345 -0.195 0.000 1.262 47 W CB 2.111 31.397 29.460 -0.291 0.000 1.153 47 W HN 0.347 8.804 8.180 0.462 0.000 0.596 48 c N 6.534 124.421 118.600 -1.188 0.000 2.507 48 c HA 0.334 4.577 4.570 -0.546 0.000 0.319 48 c C -1.304 172.239 174.090 -0.912 0.000 1.208 48 c CA -0.953 54.882 56.329 -0.822 0.000 1.619 48 c CB 2.098 44.291 42.510 -0.529 0.000 2.230 48 c HN 0.530 7.627 8.230 -1.888 0.000 0.492 49 I N 4.065 124.383 120.570 -0.420 0.000 2.362 49 I HA 0.136 4.343 4.170 -0.116 -0.106 0.289 49 I C -1.149 174.890 176.117 -0.130 0.000 0.994 49 I CA -0.761 60.439 61.300 -0.168 0.000 1.158 49 I CB 1.429 39.422 38.000 -0.013 0.000 1.315 49 I HN 0.903 8.792 8.210 -0.342 0.115 0.451 50 K N 4.721 125.060 120.400 -0.101 0.000 5.420 50 K HA -0.377 3.902 4.320 -0.055 0.008 0.407 50 K C -2.048 174.491 176.600 -0.101 0.000 1.074 50 K CA 0.725 56.968 56.287 -0.073 0.000 1.247 50 K CB -1.478 31.000 32.500 -0.036 0.000 1.725 50 K HN 0.375 8.850 8.250 -0.089 -0.278 0.408 51 L N 1.995 123.146 121.223 -0.119 0.000 2.329 51 L HA 0.555 4.833 4.340 -0.103 0.000 0.279 51 L C -2.497 174.329 176.870 -0.073 0.000 1.014 51 L CA -3.855 50.918 54.840 -0.112 0.000 0.814 51 L CB 2.936 44.901 42.059 -0.155 0.000 1.257 51 L HN 0.241 8.298 8.230 -0.123 0.099 0.424 52 P HA 0.122 4.522 4.420 -0.033 0.000 0.272 52 P C -0.119 177.159 177.300 -0.035 0.000 1.230 52 P CA -0.871 62.205 63.100 -0.039 0.000 0.788 52 P CB 1.013 32.693 31.700 -0.033 0.000 0.949 53 D N 0.915 121.300 120.400 -0.025 0.000 2.116 53 D HA -0.275 4.352 4.640 -0.022 0.000 0.193 53 D C 1.208 177.496 176.300 -0.019 0.000 0.998 53 D CA 2.892 56.880 54.000 -0.020 0.000 0.836 53 D CB -0.216 40.576 40.800 -0.013 0.000 0.951 53 D HN 0.228 8.585 8.370 -0.022 0.000 0.449 54 S N -2.271 113.418 115.700 -0.018 0.000 2.420 54 S HA -0.205 4.257 4.470 -0.013 0.000 0.237 54 S C -0.876 173.713 174.600 -0.018 0.000 1.023 54 S CA 1.781 59.972 58.200 -0.016 0.000 0.991 54 S CB 0.464 63.655 63.200 -0.015 0.000 0.792 54 S HN -0.096 8.203 8.310 -0.018 0.000 0.488 55 V N 1.813 121.712 119.914 -0.026 0.000 2.240 55 V HA 0.291 4.399 4.120 -0.021 0.000 0.265 55 V C -2.015 174.057 176.094 -0.036 0.000 1.073 55 V CA -3.978 58.304 62.300 -0.030 0.000 0.857 55 V CB -0.238 31.562 31.823 -0.038 0.000 1.114 55 V HN -0.563 7.448 8.190 -0.029 0.162 0.469 56 P HA 0.049 4.452 4.420 -0.029 0.000 0.275 56 P C -1.145 176.139 177.300 -0.027 0.000 1.270 56 P CA -0.805 62.280 63.100 -0.025 0.000 0.791 56 P CB 0.811 32.503 31.700 -0.013 0.000 1.089 57 I N -7.313 113.246 120.570 -0.018 0.000 3.436 57 I HA 0.183 4.348 4.170 -0.010 0.000 0.296 57 I C -0.606 175.522 176.117 0.019 0.000 1.143 57 I CA -3.051 58.247 61.300 -0.004 0.000 1.009 57 I CB 1.819 39.812 38.000 -0.011 0.000 1.301 57 I HN -0.399 7.804 8.210 -0.011 0.000 0.503 58 R N 2.287 122.812 120.500 0.042 0.000 2.484 58 R HA -0.076 4.254 4.340 -0.016 0.000 0.293 58 R C 0.256 176.569 176.300 0.022 0.000 1.023 58 R CA 0.052 56.160 56.100 0.012 0.000 1.037 58 R CB -0.341 29.956 30.300 -0.004 0.000 0.951 58 R HN -0.138 8.175 8.270 0.072 0.000 0.418 59 V N 3.016 122.925 119.914 -0.009 0.000 2.834 59 V HA 0.495 4.640 4.120 0.043 0.000 0.313 59 V C -1.763 174.319 176.094 -0.020 0.000 1.060 59 V CA -4.672 57.632 62.300 0.007 0.000 0.989 59 V CB 0.152 31.977 31.823 0.002 0.000 1.041 59 V HN 0.228 8.655 8.190 -0.031 -0.255 0.459 60 P HA 0.001 4.419 4.420 -0.004 0.000 0.268 60 P C -0.920 176.372 177.300 -0.013 0.000 1.282 60 P CA 0.077 63.190 63.100 0.022 0.000 0.880 60 P CB -0.997 30.753 31.700 0.084 0.000 0.971 61 G N 3.640 112.405 108.800 -0.059 0.000 2.356 61 G HA2 -0.051 3.891 3.960 -0.030 0.000 0.281 61 G HA3 -0.051 3.885 3.960 -0.040 0.000 0.281 61 G C -1.939 172.915 174.900 -0.077 0.000 1.246 61 G CA 0.034 45.104 45.100 -0.050 0.000 0.889 61 G HN -0.416 7.805 8.290 -0.114 0.000 0.486 62 K N -1.029 119.334 120.400 -0.061 0.000 2.090 62 K HA 0.380 4.654 4.320 -0.077 0.000 0.249 62 K C -1.147 175.409 176.600 -0.073 0.000 0.995 62 K CA -0.594 55.654 56.287 -0.066 0.000 0.914 62 K CB 2.069 34.541 32.500 -0.046 0.000 1.057 62 K HN 0.042 8.264 8.250 -0.046 0.000 0.462 63 c N 1.859 120.413 118.600 -0.077 0.000 2.366 63 c HA 0.219 4.998 4.570 -0.082 -0.259 0.345 63 c C -0.715 173.338 174.090 -0.061 0.000 1.209 63 c CA -1.017 55.265 56.329 -0.079 0.000 2.050 63 c CB 0.074 42.527 42.510 -0.095 0.000 2.359 63 c HN 0.147 8.333 8.230 -0.074 0.000 0.527 64 Q N 0.000 119.765 119.800 -0.058 0.000 2.315 64 Q HA 0.000 4.314 4.340 -0.043 0.000 0.214 64 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 64 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 64 Q HN 0.000 8.101 8.270 -0.065 0.130 0.481