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 1k1c_16_A DATA FIRST_RESID 2 DATA SEQUENCE VQQKVEVRLK TGLQARPAAL FVQEANRFTS DVFLEKDGKK VNAKSIMGLM DATA SEQUENCE SLAVSTGTEV TLIAQGEDEQ EALEKLAAYV QEEV 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 2 V HA 0.000 4.125 4.120 0.009 0.000 0.244 2 V C 0.000 176.078 176.094 -0.027 0.000 1.182 2 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 2 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 3 Q N 5.417 125.220 119.800 0.004 0.000 2.282 3 Q HA 0.536 4.968 4.340 -0.073 -0.136 0.260 3 Q C -1.155 174.848 176.000 0.005 0.000 0.964 3 Q CA -1.482 54.324 55.803 0.005 0.000 0.880 3 Q CB 2.750 31.569 28.738 0.135 0.000 1.286 3 Q HN 0.361 8.647 8.270 0.027 0.000 0.445 4 Q N 5.351 125.135 119.800 -0.027 0.000 2.501 4 Q HA 0.390 4.733 4.340 0.004 0.000 0.288 4 Q C -2.773 173.212 176.000 -0.025 0.000 1.051 4 Q CA -2.037 53.753 55.803 -0.022 0.000 0.788 4 Q CB 5.230 33.939 28.738 -0.047 0.000 1.469 4 Q HN 0.810 8.934 8.270 -0.072 0.103 0.416 5 K N -1.909 118.484 120.400 -0.011 0.000 2.557 5 K HA 0.609 5.088 4.320 -0.041 -0.184 0.261 5 K C -1.529 175.064 176.600 -0.011 0.000 0.932 5 K CA -1.687 54.595 56.287 -0.008 0.000 0.829 5 K CB 2.972 35.499 32.500 0.046 0.000 1.358 5 K HN -0.071 8.176 8.250 -0.005 0.000 0.430 6 V N -0.588 119.314 119.914 -0.021 0.000 2.444 6 V HA 0.405 4.520 4.120 -0.008 0.000 0.294 6 V C -0.938 175.157 176.094 0.002 0.000 1.022 6 V CA -2.073 60.219 62.300 -0.014 0.000 0.850 6 V CB 1.934 33.739 31.823 -0.030 0.000 0.992 6 V HN 0.990 9.058 8.190 -0.033 0.103 0.426 7 E N 7.715 127.922 120.200 0.012 0.000 2.349 7 E HA 0.521 5.022 4.350 0.035 -0.130 0.262 7 E C -0.549 176.065 176.600 0.022 0.000 1.088 7 E CA 0.033 56.448 56.400 0.024 0.000 0.899 7 E CB 0.953 30.668 29.700 0.024 0.000 1.044 7 E HN 0.338 8.703 8.360 0.009 0.000 0.420 8 V N -5.527 114.407 119.914 0.033 0.000 3.282 8 V HA 0.333 4.464 4.120 0.018 0.000 0.295 8 V C -1.812 174.301 176.094 0.032 0.000 1.451 8 V CA -2.914 59.403 62.300 0.028 0.000 1.062 8 V CB 4.254 36.096 31.823 0.030 0.000 1.128 8 V HN 0.852 8.965 8.190 0.045 0.104 0.456 9 R N 0.934 121.446 120.500 0.019 0.000 2.316 9 R HA -0.128 4.280 4.340 0.020 -0.057 0.314 9 R C -0.913 175.398 176.300 0.018 0.000 1.069 9 R CA -0.055 56.054 56.100 0.015 0.000 0.959 9 R CB 0.448 30.749 30.300 0.003 0.000 0.987 9 R HN 0.392 8.669 8.270 0.012 0.000 0.446 10 L N 7.698 128.938 121.223 0.029 0.000 2.530 10 L HA -0.002 4.379 4.340 0.068 0.000 0.247 10 L C -1.136 175.726 176.870 -0.013 0.000 1.416 10 L CA -0.553 54.306 54.840 0.031 0.000 1.202 10 L CB -1.195 40.884 42.059 0.033 0.000 1.415 10 L HN 0.967 9.086 8.230 0.030 0.129 0.443 11 K N 4.448 124.831 120.400 -0.028 0.000 2.288 11 K HA -0.178 4.119 4.320 -0.038 0.000 0.201 11 K C 1.199 177.755 176.600 -0.073 0.000 1.048 11 K CA 2.602 58.860 56.287 -0.049 0.000 0.956 11 K CB -0.453 32.015 32.500 -0.054 0.000 0.746 11 K HN 0.503 8.620 8.250 -0.022 0.120 0.461 12 T N -2.357 112.140 114.554 -0.094 0.000 2.708 12 T HA -0.214 4.067 4.350 -0.115 0.000 0.266 12 T C 1.110 175.755 174.700 -0.091 0.000 1.037 12 T CA 2.509 64.545 62.100 -0.106 0.000 1.146 12 T CB 0.008 68.821 68.868 -0.091 0.000 0.865 12 T HN -0.059 8.020 8.240 -0.078 0.114 0.435 13 G N 0.375 109.115 108.800 -0.101 0.000 2.258 13 G HA2 -0.356 3.720 3.960 -0.107 0.000 0.274 13 G HA3 -0.356 3.599 3.960 -0.074 -0.039 0.274 13 G C 0.122 174.937 174.900 -0.142 0.000 1.021 13 G CA 0.829 45.866 45.100 -0.105 0.000 0.798 13 G HN 0.252 8.406 8.290 -0.087 0.083 0.507 14 L N -3.517 117.576 121.223 -0.216 0.000 3.954 14 L HA -0.513 3.680 4.340 -0.245 0.000 0.462 14 L C -0.112 176.682 176.870 -0.128 0.000 1.195 14 L CA 1.018 55.709 54.840 -0.249 0.000 0.739 14 L CB -3.130 38.689 42.059 -0.400 0.000 1.599 14 L HN 0.070 8.105 8.230 -0.248 0.047 0.838 15 Q N -1.239 118.514 119.800 -0.078 0.000 2.165 15 Q HA -0.173 4.137 4.340 -0.049 0.000 0.197 15 Q C -0.083 175.900 176.000 -0.028 0.000 0.952 15 Q CA 2.603 58.379 55.803 -0.046 0.000 0.848 15 Q CB 0.941 29.659 28.738 -0.035 0.000 0.931 15 Q HN -0.268 7.959 8.270 -0.072 0.000 0.470 16 A N -3.607 119.204 122.820 -0.015 0.000 2.373 16 A HA 0.077 4.396 4.320 -0.000 0.000 0.190 16 A C 0.470 178.071 177.584 0.029 0.000 1.544 16 A CA 1.003 53.042 52.037 0.004 0.000 1.699 16 A CB -0.253 18.750 19.000 0.006 0.000 1.614 16 A HN 0.218 8.360 8.150 -0.015 0.000 0.667 17 R N 0.996 121.521 120.500 0.043 0.000 2.065 17 R HA 0.061 4.441 4.340 0.065 0.000 0.224 17 R C -1.182 175.207 176.300 0.147 0.000 1.161 17 R CA 4.016 60.163 56.100 0.077 0.000 0.923 17 R CB -2.367 27.974 30.300 0.070 0.000 0.822 17 R HN 0.338 8.626 8.270 0.030 0.000 0.437 18 P HA -0.047 4.810 4.420 0.729 0.000 0.220 18 P C 0.871 178.382 177.300 0.352 0.000 1.148 18 P CA 2.579 65.906 63.100 0.380 0.000 0.803 18 P CB -0.623 31.128 31.700 0.086 0.000 0.782 19 A N -0.666 122.217 122.820 0.105 0.000 1.873 19 A HA -0.352 3.837 4.320 -0.219 0.000 0.218 19 A C 1.304 178.949 177.584 0.101 0.000 1.193 19 A CA 2.981 55.004 52.037 -0.023 0.000 0.629 19 A CB -1.277 17.684 19.000 -0.065 0.000 0.826 19 A HN 0.194 8.366 8.150 0.058 0.013 0.447 20 A N -1.475 121.406 122.820 0.103 0.000 1.902 20 A HA -0.261 4.113 4.320 0.091 0.000 0.217 20 A C 2.047 179.700 177.584 0.115 0.000 1.181 20 A CA 2.849 54.944 52.037 0.096 0.000 0.623 20 A CB -0.788 18.247 19.000 0.058 0.000 0.818 20 A HN -0.276 7.728 8.150 0.085 0.197 0.443 21 L N -1.467 119.827 121.223 0.119 0.000 2.017 21 L HA -0.401 3.882 4.340 -0.095 0.000 0.208 21 L C 1.269 178.133 176.870 -0.009 0.000 1.073 21 L CA 2.915 57.718 54.840 -0.061 0.000 0.745 21 L CB -0.061 41.823 42.059 -0.292 0.000 0.894 21 L HN 0.118 8.278 8.230 0.174 0.174 0.432 22 F N 0.023 120.026 119.950 0.089 0.000 2.011 22 F HA -0.401 4.405 4.527 0.239 -0.136 0.296 22 F C 1.637 177.490 175.800 0.089 0.000 1.144 22 F CA 3.388 61.500 58.000 0.187 0.000 1.185 22 F CB -0.493 38.664 39.000 0.260 0.000 0.961 22 F HN 0.292 8.813 8.300 0.568 0.120 0.485 23 V N -0.638 119.676 119.914 0.666 0.000 2.332 23 V HA -0.575 3.811 4.120 0.442 0.000 0.248 23 V C 2.125 178.313 176.094 0.157 0.000 1.055 23 V CA 4.925 67.474 62.300 0.414 0.000 1.038 23 V CB -0.270 31.743 31.823 0.317 0.000 0.651 23 V HN 0.351 8.936 8.190 0.658 0.000 0.450 24 Q N 0.005 119.864 119.800 0.098 0.000 2.079 24 Q HA -0.322 4.025 4.340 0.011 0.000 0.200 24 Q C 2.101 178.072 176.000 -0.048 0.000 0.974 24 Q CA 2.935 58.743 55.803 0.008 0.000 0.840 24 Q CB -0.918 27.811 28.738 -0.015 0.000 0.898 24 Q HN 0.426 8.576 8.270 0.127 0.196 0.430 25 E N -0.034 120.130 120.200 -0.059 0.000 2.112 25 E HA -0.267 3.945 4.350 -0.231 0.000 0.190 25 E C 2.249 178.877 176.600 0.046 0.000 0.979 25 E CA 1.995 58.335 56.400 -0.100 0.000 0.814 25 E CB -0.631 29.031 29.700 -0.064 0.000 0.762 25 E HN 0.211 8.551 8.360 -0.033 0.000 0.460 26 A N 0.296 123.156 122.820 0.065 0.000 1.892 26 A HA -0.416 3.992 4.320 0.147 0.000 0.218 26 A C 2.145 179.769 177.584 0.067 0.000 1.188 26 A CA 3.343 55.416 52.037 0.060 0.000 0.631 26 A CB -0.746 18.188 19.000 -0.110 0.000 0.822 26 A HN 0.567 8.719 8.150 0.004 0.000 0.447 27 N N -3.162 115.547 118.700 0.015 0.000 2.188 27 N HA -0.271 4.472 4.740 0.005 0.000 0.184 27 N C 2.680 178.151 175.510 -0.066 0.000 1.018 27 N CA 2.541 55.586 53.050 -0.009 0.000 0.858 27 N CB -0.021 38.463 38.487 -0.005 0.000 0.989 27 N HN -0.070 8.127 8.380 0.016 0.193 0.426 28 R N -0.059 120.346 120.500 -0.158 0.000 2.080 28 R HA -0.380 3.826 4.340 -0.223 0.000 0.236 28 R C 1.099 177.173 176.300 -0.377 0.000 1.137 28 R CA 2.775 58.688 56.100 -0.311 0.000 0.943 28 R CB 0.218 30.233 30.300 -0.476 0.000 0.846 28 R HN -0.209 7.726 8.270 -0.139 0.252 0.431 29 F N -1.779 118.127 119.950 -0.074 0.000 2.590 29 F HA 0.060 4.749 4.527 -0.072 -0.205 0.389 29 F C 0.610 176.362 175.800 -0.081 0.000 1.049 29 F CA -0.308 57.643 58.000 -0.082 0.000 1.199 29 F CB -0.361 38.575 39.000 -0.106 0.000 1.058 29 F HN 0.191 8.127 8.300 -0.426 0.108 0.556 30 T N 9.772 124.386 114.554 0.100 0.000 4.029 30 T HA -0.014 4.340 4.350 0.006 0.000 0.226 30 T C -0.768 173.943 174.700 0.018 0.000 0.838 30 T CA 1.512 63.631 62.100 0.032 0.000 0.907 30 T CB -1.594 67.285 68.868 0.018 0.000 1.296 30 T HN 0.891 9.628 8.240 0.148 -0.408 0.711 31 S N 1.471 117.171 115.700 -0.000 0.000 2.569 31 S HA 0.182 4.641 4.470 -0.083 -0.039 0.280 31 S C -1.794 172.708 174.600 -0.164 0.000 1.111 31 S CA -1.171 56.978 58.200 -0.085 0.000 0.887 31 S CB 3.550 66.685 63.200 -0.108 0.000 1.095 31 S HN 0.245 8.477 8.310 0.028 0.095 0.476 32 D N 4.998 125.237 120.400 -0.269 0.000 2.541 32 D HA -0.004 4.526 4.640 -0.183 0.000 0.231 32 D C -0.667 175.012 176.300 -1.034 0.000 1.163 32 D CA 0.394 54.137 54.000 -0.428 0.000 1.077 32 D CB -1.388 39.245 40.800 -0.279 0.000 1.110 32 D HN 0.317 8.464 8.370 -0.228 0.085 0.499 33 V N 3.574 123.169 119.914 -0.533 0.000 2.637 33 V HA -0.214 3.709 4.120 -0.562 -0.140 0.296 33 V C -0.414 175.514 176.094 -0.277 0.000 1.046 33 V CA 0.982 63.011 62.300 -0.452 0.000 1.066 33 V CB -0.363 31.347 31.823 -0.188 0.000 0.968 33 V HN 0.103 8.108 8.190 -0.262 0.028 0.483 34 F N 5.502 125.439 119.950 -0.022 0.000 2.640 34 F HA 0.965 5.756 4.527 0.047 -0.236 0.324 34 F C -0.838 174.977 175.800 0.025 0.000 1.077 34 F CA -2.813 55.197 58.000 0.016 0.000 0.965 34 F CB 4.077 43.086 39.000 0.015 0.000 1.351 34 F HN 0.675 8.712 8.300 -0.189 0.150 0.487 35 L N 0.367 121.775 121.223 0.308 0.000 2.470 35 L HA 0.865 5.546 4.340 0.194 -0.224 0.268 35 L C -1.590 175.380 176.870 0.168 0.000 0.964 35 L CA -0.974 54.013 54.840 0.244 0.000 0.839 35 L CB 4.139 46.427 42.059 0.381 0.000 1.276 35 L HN 0.880 9.275 8.230 0.316 0.024 0.403 36 E N 7.249 127.523 120.200 0.123 0.000 2.101 36 E HA 0.298 4.838 4.350 0.055 -0.157 0.260 36 E C -1.033 175.604 176.600 0.062 0.000 0.897 36 E CA -1.611 54.833 56.400 0.073 0.000 0.744 36 E CB 0.995 30.730 29.700 0.059 0.000 1.140 36 E HN 0.831 9.209 8.360 0.125 0.057 0.419 37 K N 6.575 127.006 120.400 0.052 0.000 2.054 37 K HA -0.177 4.170 4.320 0.046 0.000 0.242 37 K C -0.096 176.519 176.600 0.025 0.000 1.157 37 K CA 0.943 57.253 56.287 0.039 0.000 1.079 37 K CB -0.663 31.855 32.500 0.030 0.000 1.331 37 K HN 0.569 8.731 8.250 0.049 0.118 0.317 38 D N 2.693 123.109 120.400 0.026 0.000 2.837 38 D HA -0.307 4.344 4.640 0.018 0.000 0.230 38 D C -0.470 175.838 176.300 0.012 0.000 1.152 38 D CA 1.591 55.601 54.000 0.017 0.000 0.736 38 D CB -1.314 39.494 40.800 0.013 0.000 1.084 38 D HN 0.693 9.055 8.370 0.034 0.029 0.429 39 G N -6.332 102.476 108.800 0.014 0.000 2.352 39 G HA2 -0.412 3.550 3.960 0.003 0.000 0.204 39 G HA3 -0.412 3.548 3.960 0.001 0.000 0.204 39 G C -0.206 174.692 174.900 -0.003 0.000 1.004 39 G CA -0.151 44.951 45.100 0.004 0.000 0.648 39 G HN 0.329 8.503 8.290 0.022 0.129 0.491 40 K N 3.586 123.989 120.400 0.005 0.000 2.243 40 K HA -0.086 4.228 4.320 -0.011 0.000 0.232 40 K C -0.934 175.669 176.600 0.006 0.000 1.237 40 K CA -0.671 55.617 56.287 0.001 0.000 1.161 40 K CB -1.153 31.352 32.500 0.008 0.000 1.505 40 K HN -0.088 7.964 8.250 0.011 0.205 0.271 41 K N 5.998 126.385 120.400 -0.021 0.000 2.172 41 K HA 0.754 5.439 4.320 0.031 -0.347 0.276 41 K C -1.221 175.323 176.600 -0.095 0.000 1.013 41 K CA -1.119 55.147 56.287 -0.034 0.000 0.913 41 K CB 1.712 34.176 32.500 -0.060 0.000 1.055 41 K HN 0.188 8.367 8.250 -0.036 0.049 0.461 42 V N -0.608 119.288 119.914 -0.031 0.000 3.202 42 V HA 0.418 4.464 4.120 -0.123 0.000 0.306 42 V C -2.481 173.716 176.094 0.170 0.000 1.283 42 V CA -3.202 59.090 62.300 -0.012 0.000 1.065 42 V CB 3.822 35.677 31.823 0.053 0.000 1.079 42 V HN 0.751 8.871 8.190 0.069 0.111 0.448 43 N N 2.136 120.976 118.700 0.234 0.000 2.406 43 N HA -0.024 5.424 4.740 0.770 -0.246 0.274 43 N C 1.563 177.266 175.510 0.321 0.000 1.249 43 N CA 0.315 53.612 53.050 0.412 0.000 0.951 43 N CB -1.322 37.334 38.487 0.281 0.000 1.241 43 N HN 0.282 8.738 8.380 0.126 0.000 0.485 44 A N 7.656 130.680 122.820 0.341 0.000 1.903 44 A HA -0.332 4.332 4.320 0.573 0.000 0.219 44 A C 0.603 178.423 177.584 0.393 0.000 1.191 44 A CA 3.659 55.911 52.037 0.357 0.000 0.638 44 A CB -0.039 18.957 19.000 -0.006 0.000 0.823 44 A HN 0.478 8.842 8.150 0.404 0.029 0.451 45 K N -6.137 114.379 120.400 0.193 0.000 2.486 45 K HA -0.163 4.391 4.320 0.209 -0.108 0.194 45 K C 0.286 176.986 176.600 0.165 0.000 1.033 45 K CA 0.617 57.003 56.287 0.164 0.000 1.004 45 K CB -0.032 32.512 32.500 0.074 0.000 0.798 45 K HN -0.565 7.756 8.250 0.143 0.014 0.495 46 S N -0.746 115.061 115.700 0.178 0.000 2.745 46 S HA 0.175 4.711 4.470 0.109 0.000 0.292 46 S C 0.114 174.791 174.600 0.128 0.000 1.133 46 S CA -1.053 57.229 58.200 0.135 0.000 0.998 46 S CB 2.776 66.051 63.200 0.126 0.000 1.087 46 S HN -0.287 7.928 8.310 0.218 0.226 0.551 47 I N 2.863 123.485 120.570 0.085 0.000 2.151 47 I HA -0.382 3.818 4.170 0.050 0.000 0.243 47 I C 1.378 177.530 176.117 0.057 0.000 1.080 47 I CA 4.432 65.767 61.300 0.059 0.000 1.339 47 I CB -0.005 38.020 38.000 0.040 0.000 1.039 47 I HN 0.599 8.853 8.210 0.075 0.000 0.409 48 M N -1.745 117.895 119.600 0.066 0.000 2.374 48 M HA -0.066 4.436 4.480 0.036 0.000 0.264 48 M C 1.470 177.818 176.300 0.081 0.000 1.067 48 M CA 2.951 58.285 55.300 0.056 0.000 1.103 48 M CB -0.753 31.875 32.600 0.046 0.000 1.402 48 M HN 0.134 8.466 8.290 0.071 0.000 0.444 49 G N -0.315 108.569 108.800 0.140 0.000 2.551 49 G HA2 -0.294 3.784 3.960 0.197 0.000 0.214 49 G HA3 -0.294 3.989 3.960 0.344 -0.117 0.214 49 G C 0.526 175.479 174.900 0.088 0.000 1.250 49 G CA 1.394 46.622 45.100 0.213 0.000 0.825 49 G HN -0.487 7.755 8.290 0.151 0.138 0.549 50 L N 2.200 123.457 121.223 0.057 0.000 1.957 50 L HA -0.308 3.771 4.340 -0.434 0.000 0.228 50 L C 1.247 178.045 176.870 -0.121 0.000 1.086 50 L CA 3.046 57.803 54.840 -0.138 0.000 0.796 50 L CB -0.155 41.892 42.059 -0.019 0.000 0.900 50 L HN -0.169 8.165 8.230 0.175 0.000 0.439 51 M N -4.856 114.717 119.600 -0.044 0.000 2.236 51 M HA -0.011 4.434 4.480 -0.058 0.000 0.266 51 M C 1.182 177.463 176.300 -0.031 0.000 1.070 51 M CA 1.606 56.883 55.300 -0.038 0.000 1.137 51 M CB 0.715 33.307 32.600 -0.014 0.000 1.378 51 M HN -0.115 8.055 8.290 -0.006 0.117 0.426 52 S N 0.521 116.214 115.700 -0.011 0.000 2.288 52 S HA -0.065 4.400 4.470 -0.008 0.000 0.198 52 S C 1.940 176.536 174.600 -0.007 0.000 1.021 52 S CA 2.056 60.255 58.200 -0.003 0.000 0.973 52 S CB 0.528 63.735 63.200 0.012 0.000 0.946 52 S HN -0.281 8.031 8.310 0.003 0.000 0.470 53 L N 0.978 122.209 121.223 0.013 0.000 2.007 53 L HA -0.112 4.238 4.340 0.016 0.000 0.205 53 L C 2.847 179.717 176.870 0.001 0.000 1.073 53 L CA 1.885 56.739 54.840 0.023 0.000 0.744 53 L CB -1.268 40.829 42.059 0.062 0.000 0.898 53 L HN 0.244 8.493 8.230 0.032 0.000 0.435 54 A N -1.386 121.421 122.820 -0.022 0.000 2.131 54 A HA -0.296 3.993 4.320 -0.051 0.000 0.220 54 A C 1.703 179.165 177.584 -0.204 0.000 1.158 54 A CA 2.744 54.686 52.037 -0.158 0.000 0.665 54 A CB -1.065 17.632 19.000 -0.505 0.000 0.795 54 A HN 0.361 8.413 8.150 0.010 0.104 0.460 55 V N -2.920 116.914 119.914 -0.135 0.000 3.305 55 V HA -0.116 4.149 4.120 -0.139 -0.228 0.269 55 V C -0.111 175.941 176.094 -0.070 0.000 1.157 55 V CA 0.184 62.419 62.300 -0.107 0.000 1.157 55 V CB -0.561 31.218 31.823 -0.074 0.000 0.772 55 V HN -0.074 8.015 8.190 -0.099 0.042 0.498 56 S N 3.637 119.306 115.700 -0.051 0.000 4.183 56 S HA -0.033 4.420 4.470 -0.028 0.000 0.195 56 S C -1.082 173.501 174.600 -0.028 0.000 1.421 56 S CA -0.244 57.938 58.200 -0.029 0.000 0.920 56 S CB -1.913 61.280 63.200 -0.013 0.000 1.525 56 S HN 0.048 8.158 8.310 -0.049 0.170 0.447 57 T N 6.276 120.808 114.554 -0.038 0.000 2.709 57 T HA -0.446 4.196 4.350 -0.040 -0.317 0.269 57 T C 1.257 175.945 174.700 -0.021 0.000 1.008 57 T CA 2.474 64.553 62.100 -0.034 0.000 1.194 57 T CB -0.826 68.020 68.868 -0.036 0.000 0.986 57 T HN -0.052 8.091 8.240 -0.047 0.069 0.508 58 G N 5.960 114.751 108.800 -0.016 0.000 2.195 58 G HA2 -0.407 3.547 3.960 -0.010 0.000 0.224 58 G HA3 -0.407 3.547 3.960 -0.010 0.000 0.224 58 G C -0.509 174.391 174.900 -0.001 0.000 0.990 58 G CA -0.177 44.917 45.100 -0.009 0.000 0.639 58 G HN 0.557 8.668 8.290 -0.017 0.169 0.514 59 T N 5.001 119.557 114.554 0.003 0.000 2.794 59 T HA -0.090 4.265 4.350 0.008 0.000 0.296 59 T C -0.236 174.477 174.700 0.021 0.000 0.949 59 T CA 0.347 62.454 62.100 0.011 0.000 1.101 59 T CB 0.449 69.325 68.868 0.012 0.000 0.905 59 T HN 0.011 8.196 8.240 -0.001 0.055 0.516 60 E N 9.111 129.322 120.200 0.019 0.000 1.881 60 E HA 0.104 4.611 4.350 0.027 -0.140 0.264 60 E C -0.702 175.919 176.600 0.034 0.000 1.243 60 E CA -0.017 56.398 56.400 0.025 0.000 0.965 60 E CB -1.545 28.165 29.700 0.017 0.000 1.055 60 E HN 0.572 8.941 8.360 0.014 0.000 0.412 61 V N 0.302 120.247 119.914 0.052 0.000 2.815 61 V HA 0.780 5.079 4.120 0.054 -0.147 0.314 61 V C -0.457 175.682 176.094 0.075 0.000 1.064 61 V CA -3.642 58.699 62.300 0.068 0.000 0.952 61 V CB 2.336 34.214 31.823 0.092 0.000 1.020 61 V HN 0.679 8.903 8.190 0.057 0.000 0.439 62 T N 5.606 120.203 114.554 0.072 0.000 2.749 62 T HA 0.166 4.668 4.350 0.045 -0.124 0.295 62 T C -0.512 174.232 174.700 0.073 0.000 0.936 62 T CA 0.943 63.080 62.100 0.062 0.000 1.060 62 T CB -0.149 68.754 68.868 0.058 0.000 0.904 62 T HN 0.588 8.762 8.240 0.069 0.108 0.500 63 L N 9.218 130.461 121.223 0.034 0.000 2.283 63 L HA 0.269 4.792 4.340 0.003 -0.182 0.287 63 L C -0.856 175.985 176.870 -0.048 0.000 1.073 63 L CA -0.624 54.202 54.840 -0.024 0.000 0.822 63 L CB 0.163 42.166 42.059 -0.094 0.000 1.186 63 L HN 0.945 9.082 8.230 0.021 0.106 0.436 64 I N 3.611 124.172 120.570 -0.016 0.000 2.664 64 I HA 0.840 5.110 4.170 -0.039 -0.123 0.308 64 I C -0.686 175.307 176.117 -0.206 0.000 0.984 64 I CA -1.679 59.600 61.300 -0.036 0.000 1.213 64 I CB 2.373 40.477 38.000 0.173 0.000 1.379 64 I HN 0.873 8.971 8.210 0.031 0.131 0.501 65 A N 2.612 125.273 122.820 -0.266 0.000 2.437 65 A HA 0.340 4.486 4.320 -0.475 -0.111 0.293 65 A C -2.825 174.558 177.584 -0.335 0.000 1.038 65 A CA -0.213 51.612 52.037 -0.354 0.000 0.708 65 A CB 3.185 22.007 19.000 -0.296 0.000 1.251 65 A HN 0.952 8.990 8.150 -0.188 0.000 0.409 66 Q N 5.662 125.182 119.800 -0.466 0.000 2.628 66 Q HA 0.738 5.281 4.340 -0.163 -0.301 0.397 66 Q C -0.850 175.038 176.000 -0.186 0.000 0.916 66 Q CA -1.696 53.936 55.803 -0.286 0.000 1.071 66 Q CB 1.340 29.886 28.738 -0.321 0.000 1.367 66 Q HN 0.525 8.261 8.270 -0.703 0.112 0.404 67 G N 0.280 108.996 108.800 -0.140 0.000 2.870 67 G HA2 0.383 4.307 3.960 -0.060 0.000 0.299 67 G HA3 0.383 4.408 3.960 -0.073 -0.108 0.299 67 G C -0.237 174.637 174.900 -0.044 0.000 1.324 67 G CA -0.366 44.687 45.100 -0.077 0.000 0.808 67 G HN -0.497 7.655 8.290 -0.150 0.048 0.535 68 E N 0.157 120.350 120.200 -0.013 0.000 2.160 68 E HA -0.283 4.064 4.350 -0.004 0.000 0.195 68 E C 0.790 177.398 176.600 0.013 0.000 0.991 68 E CA 2.430 58.833 56.400 0.004 0.000 0.810 68 E CB 0.128 29.839 29.700 0.018 0.000 0.742 68 E HN 0.430 8.694 8.360 -0.008 0.091 0.466 69 D N -3.094 117.326 120.400 0.033 0.000 2.424 69 D HA 0.297 4.948 4.640 0.018 0.000 0.220 69 D C 0.380 176.595 176.300 -0.143 0.000 1.150 69 D CA -0.182 53.830 54.000 0.020 0.000 0.831 69 D CB 0.133 41.106 40.800 0.289 0.000 0.981 69 D HN -0.349 8.002 8.370 0.032 0.038 0.500 70 E N 2.382 122.506 120.200 -0.127 0.000 2.081 70 E HA -0.622 3.593 4.350 -0.199 0.016 0.235 70 E C 1.065 177.533 176.600 -0.221 0.000 1.043 70 E CA 4.250 60.547 56.400 -0.171 0.000 0.924 70 E CB -0.131 29.501 29.700 -0.114 0.000 0.821 70 E HN -0.184 7.937 8.360 -0.082 0.190 0.517 71 Q N -0.306 119.395 119.800 -0.164 0.000 2.118 71 Q HA -0.426 3.829 4.340 -0.141 0.000 0.211 71 Q C 2.312 178.170 176.000 -0.237 0.000 0.998 71 Q CA 3.288 58.995 55.803 -0.159 0.000 0.872 71 Q CB -0.796 27.880 28.738 -0.105 0.000 0.925 71 Q HN 0.434 8.632 8.270 -0.120 0.000 0.414 72 E N -0.005 120.018 120.200 -0.296 0.000 2.017 72 E HA -0.308 3.872 4.350 -0.283 0.000 0.193 72 E C 1.744 177.826 176.600 -0.863 0.000 0.997 72 E CA 2.641 58.785 56.400 -0.425 0.000 0.804 72 E CB -0.580 28.934 29.700 -0.310 0.000 0.757 72 E HN -0.218 7.868 8.360 -0.255 0.121 0.448 73 A N -0.474 121.578 122.820 -1.280 0.000 1.873 73 A HA -0.343 1.805 4.320 -3.621 0.000 0.218 73 A C 2.257 179.421 177.584 -0.701 0.000 1.193 73 A CA 3.404 54.471 52.037 -1.615 0.000 0.629 73 A CB -0.520 18.057 19.000 -0.705 0.000 0.826 73 A HN 0.239 7.768 8.150 -0.834 0.121 0.447 74 L N -4.416 116.545 121.223 -0.438 0.000 2.046 74 L HA -0.310 3.882 4.340 -0.247 0.000 0.208 74 L C 2.015 178.759 176.870 -0.211 0.000 1.077 74 L CA 3.153 57.834 54.840 -0.265 0.000 0.747 74 L CB -1.163 40.781 42.059 -0.191 0.000 0.896 74 L HN 0.215 8.189 8.230 -0.427 0.000 0.432 75 E N 0.462 120.529 120.200 -0.222 0.000 2.038 75 E HA -0.511 3.781 4.350 -0.095 0.000 0.195 75 E C 2.543 179.078 176.600 -0.108 0.000 1.000 75 E CA 3.433 59.748 56.400 -0.142 0.000 0.803 75 E CB -0.370 29.249 29.700 -0.135 0.000 0.750 75 E HN -0.099 8.098 8.360 -0.273 0.000 0.448 76 K N -0.782 119.520 120.400 -0.163 0.000 2.001 76 K HA -0.326 4.015 4.320 0.036 0.000 0.214 76 K C 2.564 179.189 176.600 0.041 0.000 1.050 76 K CA 2.773 59.046 56.287 -0.023 0.000 0.934 76 K CB -0.471 32.060 32.500 0.052 0.000 0.718 76 K HN 0.135 8.192 8.250 -0.322 0.000 0.443 77 L N -1.085 120.110 121.223 -0.046 0.000 1.970 77 L HA -0.201 4.318 4.340 0.041 -0.154 0.212 77 L C 2.463 179.343 176.870 0.018 0.000 1.071 77 L CA 3.462 58.265 54.840 -0.061 0.000 0.751 77 L CB -0.962 40.916 42.059 -0.300 0.000 0.889 77 L HN 0.232 8.372 8.230 -0.150 0.000 0.432 78 A N -1.890 120.915 122.820 -0.024 0.000 1.972 78 A HA -0.399 3.950 4.320 0.047 0.000 0.219 78 A C 1.977 179.586 177.584 0.041 0.000 1.169 78 A CA 2.777 54.824 52.037 0.017 0.000 0.635 78 A CB -0.737 18.260 19.000 -0.006 0.000 0.810 78 A HN 0.414 8.519 8.150 -0.076 0.000 0.446 79 A N -0.682 122.167 122.820 0.048 0.000 1.858 79 A HA -0.267 4.076 4.320 0.038 0.000 0.216 79 A C 1.518 179.160 177.584 0.096 0.000 1.190 79 A CA 2.845 54.921 52.037 0.065 0.000 0.617 79 A CB -0.812 18.234 19.000 0.076 0.000 0.827 79 A HN 0.187 8.160 8.150 0.030 0.195 0.443 80 Y N -0.116 120.211 120.300 0.045 0.000 2.145 80 Y HA -0.108 4.862 4.550 0.062 -0.382 0.286 80 Y C 2.347 178.310 175.900 0.104 0.000 1.145 80 Y CA 2.157 60.302 58.100 0.074 0.000 1.148 80 Y CB 0.642 39.156 38.460 0.090 0.000 0.981 80 Y HN -0.053 8.313 8.280 0.262 0.071 0.507 81 V N -3.729 116.172 119.914 -0.021 0.000 2.490 81 V HA -0.432 3.622 4.120 -0.111 0.000 0.250 81 V C 1.496 177.547 176.094 -0.072 0.000 1.061 81 V CA 3.874 66.171 62.300 -0.006 0.000 1.064 81 V CB -1.133 30.849 31.823 0.264 0.000 0.670 81 V HN 0.445 8.738 8.190 0.172 0.000 0.461 82 Q N -1.601 118.172 119.800 -0.046 0.000 2.391 82 Q HA 0.255 4.867 4.340 -0.029 -0.290 0.211 82 Q C 2.310 178.275 176.000 -0.058 0.000 0.908 82 Q CA 1.335 57.117 55.803 -0.036 0.000 0.920 82 Q CB 0.721 29.456 28.738 -0.004 0.000 1.056 82 Q HN -0.628 7.611 8.270 -0.016 0.021 0.523 83 E N 1.190 121.342 120.200 -0.079 0.000 2.086 83 E HA -0.401 3.934 4.350 -0.026 0.000 0.205 83 E C 0.655 177.224 176.600 -0.051 0.000 1.027 83 E CA 2.947 59.313 56.400 -0.056 0.000 0.830 83 E CB -0.411 29.256 29.700 -0.055 0.000 0.751 83 E HN -0.349 7.952 8.360 -0.097 0.000 0.456 84 E N -4.248 115.906 120.200 -0.077 0.000 3.788 84 E HA 0.050 4.380 4.350 -0.033 0.000 0.252 84 E C -1.773 174.796 176.600 -0.052 0.000 1.028 84 E CA -0.275 56.095 56.400 -0.051 0.000 0.965 84 E CB 1.646 31.323 29.700 -0.040 0.000 2.914 84 E HN 0.023 8.308 8.360 -0.126 0.000 0.544 85 V N 0.000 119.882 119.914 -0.054 0.000 2.409 85 V HA 0.000 4.089 4.120 -0.051 0.000 0.244 85 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 85 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 85 V HN 0.000 8.158 8.190 -0.054 0.000 0.556