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 2kvi_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKSRLFIGNL PLKNVSKEDL FRIFSPYGHI MQINIKNAFG FIQFDNPQSV DATA SEQUENCE RDAIECESQE MNFGKKLILE VSSSNAR 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 P HA 0.000 4.435 4.420 0.025 0.000 0.000 1 P C 0.000 177.331 177.300 0.051 0.000 0.000 1 P CA 0.000 63.120 63.100 0.033 0.000 0.000 1 P CB 0.000 31.720 31.700 0.033 0.000 0.000 2 K N -0.135 120.296 120.400 0.052 0.000 2.207 2 K HA 0.756 5.295 4.320 0.084 -0.168 0.255 2 K C -1.313 175.333 176.600 0.076 0.000 0.941 2 K CA -1.609 54.718 56.287 0.068 0.000 0.825 2 K CB 1.751 34.284 32.500 0.055 0.000 1.119 2 K HN 0.182 8.456 8.250 0.041 0.000 0.430 3 S N 0.318 116.082 115.700 0.106 0.000 2.625 3 S HA 0.218 4.728 4.470 0.067 0.000 0.271 3 S C -1.645 173.030 174.600 0.125 0.000 1.161 3 S CA -0.299 57.963 58.200 0.105 0.000 0.820 3 S CB 2.977 66.253 63.200 0.127 0.000 1.137 3 S HN 0.464 8.853 8.310 0.131 0.000 0.470 4 R N 1.861 122.409 120.500 0.081 0.000 2.538 4 R HA 0.403 4.947 4.340 0.147 -0.115 0.292 4 R C -2.548 173.776 176.300 0.039 0.000 1.008 4 R CA -0.513 55.642 56.100 0.091 0.000 0.896 4 R CB 3.810 34.150 30.300 0.068 0.000 1.187 4 R HN 0.807 9.101 8.270 0.041 0.000 0.440 5 L N 3.771 125.031 121.223 0.061 0.000 2.333 5 L HA 0.721 5.175 4.340 -0.059 -0.149 0.280 5 L C -2.632 174.356 176.870 0.197 0.000 1.004 5 L CA -1.500 53.328 54.840 -0.021 0.000 0.820 5 L CB 3.742 45.594 42.059 -0.345 0.000 1.247 5 L HN 0.766 9.089 8.230 0.155 0.000 0.416 6 F N 7.537 127.530 119.950 0.071 0.000 2.469 6 F HA 0.712 5.596 4.527 0.400 -0.116 0.332 6 F C -1.901 174.004 175.800 0.175 0.000 1.103 6 F CA -2.008 56.122 58.000 0.218 0.000 0.979 6 F CB 3.869 42.972 39.000 0.172 0.000 1.137 6 F HN 0.394 8.848 8.300 0.257 0.000 0.463 7 I N 3.540 124.178 120.570 0.113 0.000 2.619 7 I HA 0.587 5.070 4.170 0.309 -0.128 0.292 7 I C -1.892 174.295 176.117 0.118 0.000 1.100 7 I CA -1.511 59.887 61.300 0.163 0.000 1.043 7 I CB 4.192 42.246 38.000 0.090 0.000 1.239 7 I HN 0.746 8.817 8.210 -0.232 0.000 0.420 8 G N 1.394 110.354 108.800 0.267 0.000 2.498 8 G HA2 0.501 4.438 3.960 -0.248 0.000 0.312 8 G HA3 0.501 4.621 3.960 0.267 0.000 0.312 8 G C -0.093 174.741 174.900 -0.110 0.000 1.230 8 G CA -1.544 43.586 45.100 0.050 0.000 0.968 8 G HN 0.517 8.984 8.290 0.296 0.000 0.481 9 N N 0.683 119.195 118.700 -0.315 0.000 2.932 9 N HA -0.468 4.111 4.740 -0.268 0.000 0.227 9 N C -0.299 175.136 175.510 -0.125 0.000 0.854 9 N CA 2.704 55.632 53.050 -0.204 0.000 1.064 9 N CB -0.319 38.099 38.487 -0.116 0.000 1.029 9 N HN 0.323 8.321 8.380 -0.638 0.000 0.619 10 L N -0.172 120.997 121.223 -0.089 0.000 2.102 10 L HA 0.268 4.569 4.340 -0.065 0.000 0.202 10 L C -0.572 176.249 176.870 -0.081 0.000 1.076 10 L CA 2.989 57.790 54.840 -0.065 0.000 0.761 10 L CB -0.295 41.750 42.059 -0.023 0.000 0.921 10 L HN -0.277 7.793 8.230 -0.071 0.117 0.444 11 P HA 0.082 4.460 4.420 -0.069 0.000 0.243 11 P C -1.273 175.964 177.300 -0.106 0.000 1.668 11 P CA -0.244 62.802 63.100 -0.089 0.000 0.898 11 P CB -1.463 30.185 31.700 -0.087 0.000 1.637 12 L N -1.241 119.918 121.223 -0.107 0.000 2.298 12 L HA 0.025 4.300 4.340 -0.108 0.000 0.209 12 L C 0.958 177.784 176.870 -0.073 0.000 1.084 12 L CA 0.077 54.856 54.840 -0.102 0.000 0.816 12 L CB 0.144 42.135 42.059 -0.113 0.000 0.967 12 L HN -0.511 7.540 8.230 -0.103 0.117 0.460 13 K N 0.808 121.169 120.400 -0.066 0.000 2.355 13 K HA -0.156 4.136 4.320 -0.048 0.000 0.270 13 K C -0.422 176.149 176.600 -0.049 0.000 1.003 13 K CA -0.203 56.052 56.287 -0.053 0.000 0.957 13 K CB 0.723 33.192 32.500 -0.051 0.000 0.939 13 K HN -0.500 7.708 8.250 -0.071 0.000 0.482 14 N N 0.663 119.339 118.700 -0.040 0.000 2.357 14 N HA -0.169 4.550 4.740 -0.035 0.000 0.257 14 N C -0.778 174.712 175.510 -0.032 0.000 1.250 14 N CA 0.804 53.833 53.050 -0.034 0.000 0.862 14 N CB 0.213 38.684 38.487 -0.027 0.000 1.066 14 N HN 0.126 8.484 8.380 -0.037 0.000 0.468 15 V N 2.427 122.324 119.914 -0.028 0.000 2.932 15 V HA 0.158 4.267 4.120 -0.018 0.000 0.307 15 V C -1.777 174.311 176.094 -0.010 0.000 1.147 15 V CA -1.097 61.191 62.300 -0.020 0.000 0.951 15 V CB 2.720 34.529 31.823 -0.022 0.000 1.031 15 V HN -0.059 8.113 8.190 -0.029 0.000 0.426 16 S N 5.361 121.062 115.700 0.001 0.000 2.697 16 S HA 0.529 5.002 4.470 0.005 0.000 0.289 16 S C -0.667 173.950 174.600 0.027 0.000 1.149 16 S CA -1.394 56.810 58.200 0.007 0.000 0.850 16 S CB 2.822 66.020 63.200 -0.003 0.000 1.151 16 S HN -0.104 8.404 8.310 0.004 -0.196 0.491 17 K N 0.817 121.232 120.400 0.026 0.000 2.113 17 K HA -0.345 4.024 4.320 0.082 0.000 0.208 17 K C 1.688 178.337 176.600 0.082 0.000 1.047 17 K CA 3.019 59.336 56.287 0.051 0.000 0.928 17 K CB -0.063 32.445 32.500 0.014 0.000 0.716 17 K HN 0.494 8.750 8.250 0.011 0.000 0.446 18 E N -0.750 119.469 120.200 0.031 0.000 2.150 18 E HA -0.335 4.044 4.350 0.049 0.000 0.193 18 E C 1.692 178.366 176.600 0.123 0.000 0.985 18 E CA 3.061 59.492 56.400 0.051 0.000 0.814 18 E CB -0.314 29.375 29.700 -0.020 0.000 0.752 18 E HN 0.389 8.749 8.360 -0.001 0.000 0.466 19 D N 0.196 120.638 120.400 0.070 0.000 2.084 19 D HA -0.291 4.367 4.640 0.029 0.000 0.194 19 D C 2.396 178.715 176.300 0.032 0.000 0.990 19 D CA 4.026 58.048 54.000 0.037 0.000 0.826 19 D CB -0.236 40.566 40.800 0.003 0.000 0.971 19 D HN -0.516 7.883 8.370 0.047 0.000 0.453 20 L N -3.059 118.208 121.223 0.074 0.000 2.141 20 L HA -0.178 4.109 4.340 -0.089 0.000 0.209 20 L C 1.508 178.518 176.870 0.234 0.000 1.094 20 L CA 3.247 58.158 54.840 0.120 0.000 0.763 20 L CB -0.805 41.406 42.059 0.254 0.000 0.908 20 L HN -0.770 7.513 8.230 0.088 0.000 0.437 21 F N 1.403 121.401 119.950 0.080 0.000 2.102 21 F HA -0.372 4.203 4.527 0.079 0.000 0.298 21 F C 1.513 177.357 175.800 0.073 0.000 1.105 21 F CA 3.902 61.942 58.000 0.067 0.000 1.239 21 F CB 0.494 39.505 39.000 0.019 0.000 0.991 21 F HN -0.039 8.387 8.300 0.326 0.069 0.474 22 R N -0.984 119.666 120.500 0.250 0.000 2.093 22 R HA -0.216 4.193 4.340 0.114 0.000 0.224 22 R C 1.823 178.144 176.300 0.035 0.000 1.101 22 R CA 2.802 58.985 56.100 0.138 0.000 0.979 22 R CB -0.072 30.325 30.300 0.161 0.000 0.877 22 R HN 0.207 8.660 8.270 0.305 0.000 0.441 23 I N -4.898 115.643 120.570 -0.049 0.000 2.546 23 I HA -0.188 3.953 4.170 -0.049 0.000 0.255 23 I C -0.069 175.949 176.117 -0.165 0.000 1.163 23 I CA 2.327 63.524 61.300 -0.171 0.000 1.457 23 I CB 0.101 37.881 38.000 -0.366 0.000 1.092 23 I HN -0.443 7.739 8.210 -0.047 0.000 0.434 24 F N -2.274 117.715 119.950 0.064 0.000 2.714 24 F HA 0.225 4.843 4.527 0.151 0.000 0.294 24 F C 1.183 177.053 175.800 0.117 0.000 1.120 24 F CA 0.523 58.602 58.000 0.133 0.000 1.398 24 F CB 0.354 39.478 39.000 0.206 0.000 1.120 24 F HN -0.452 7.858 8.300 0.017 0.000 0.589 25 S N 0.794 116.525 115.700 0.050 0.000 2.372 25 S HA -0.183 4.089 4.470 -0.331 0.000 0.227 25 S C -0.978 173.591 174.600 -0.053 0.000 1.044 25 S CA 4.657 62.753 58.200 -0.172 0.000 1.050 25 S CB -1.589 61.438 63.200 -0.289 0.000 0.901 25 S HN -0.152 8.144 8.310 -0.023 0.000 0.447 26 P HA -0.000 4.353 4.420 -0.111 0.000 0.231 26 P C -0.223 176.977 177.300 -0.167 0.000 1.168 26 P CA 1.302 64.329 63.100 -0.120 0.000 0.779 26 P CB -0.058 31.519 31.700 -0.205 0.000 0.844 27 Y N -1.884 118.419 120.300 0.005 0.000 2.397 27 Y HA -0.068 4.482 4.550 -0.000 0.000 0.292 27 Y C 0.024 175.897 175.900 -0.045 0.000 1.115 27 Y CA 1.953 60.067 58.100 0.023 0.000 1.208 27 Y CB 1.439 39.984 38.460 0.142 0.000 1.046 27 Y HN -0.235 8.125 8.280 0.409 0.165 0.552 28 G N -5.810 103.060 108.800 0.116 0.000 2.649 28 G HA2 0.313 4.096 3.960 -0.295 0.000 0.290 28 G HA3 0.313 4.566 3.960 0.285 -0.121 0.290 28 G C -2.226 172.606 174.900 -0.113 0.000 1.426 28 G CA 0.362 45.462 45.100 0.000 0.000 0.794 28 G HN -0.387 8.020 8.290 0.195 0.000 0.483 29 H N -0.177 118.998 119.070 0.175 0.000 2.563 29 H HA 0.132 4.673 4.556 -0.025 0.000 0.264 29 H C 0.211 175.458 175.328 -0.134 0.000 0.957 29 H CA 0.625 56.684 56.048 0.018 0.000 1.173 29 H CB 1.564 31.360 29.762 0.057 0.000 1.420 29 H HN 0.144 8.531 8.280 0.178 0.000 0.551 30 I N -3.106 117.267 120.570 -0.329 0.000 9.048 30 I HA -0.511 2.567 4.170 -1.820 0.000 0.126 30 I C -1.659 174.286 176.117 -0.286 0.000 1.834 30 I CA 1.551 62.356 61.300 -0.825 0.000 2.085 30 I CB 0.110 37.642 38.000 -0.781 0.000 3.888 30 I HN -0.464 7.640 8.210 -0.177 0.000 0.184 31 M N 3.116 122.572 119.600 -0.240 0.000 2.331 31 M HA 0.157 4.634 4.480 -0.005 0.000 0.187 31 M C -1.583 174.714 176.300 -0.006 0.000 1.915 31 M CA 0.650 55.924 55.300 -0.044 0.000 1.082 31 M CB 2.034 34.643 32.600 0.015 0.000 1.445 31 M HN 0.463 8.510 8.290 -0.405 0.000 0.602 32 Q N -4.275 115.529 119.800 0.008 0.000 2.482 32 Q HA 0.362 4.725 4.340 0.038 0.000 0.286 32 Q C -2.657 173.383 176.000 0.068 0.000 1.007 32 Q CA -1.311 54.517 55.803 0.041 0.000 0.801 32 Q CB 3.807 32.573 28.738 0.046 0.000 1.455 32 Q HN -0.048 8.115 8.270 0.003 0.109 0.398 33 I N -4.704 115.908 120.570 0.071 0.000 2.607 33 I HA 0.464 4.701 4.170 0.112 0.000 0.305 33 I C -1.380 174.791 176.117 0.091 0.000 0.995 33 I CA -2.093 59.260 61.300 0.087 0.000 1.148 33 I CB 3.023 41.065 38.000 0.071 0.000 1.323 33 I HN 0.107 8.350 8.210 0.056 0.000 0.461 34 N N 4.985 123.746 118.700 0.102 0.000 2.793 34 N HA 0.199 4.983 4.740 0.072 0.000 0.251 34 N C -2.575 172.926 175.510 -0.014 0.000 1.308 34 N CA -0.107 53.005 53.050 0.103 0.000 0.781 34 N CB 2.035 40.647 38.487 0.209 0.000 1.439 34 N HN 0.478 8.921 8.380 0.105 0.000 0.562 35 I N 2.192 122.710 120.570 -0.086 0.000 2.474 35 I HA 0.225 4.129 4.170 -0.445 0.000 0.294 35 I C -1.246 174.769 176.117 -0.169 0.000 1.005 35 I CA -0.553 60.616 61.300 -0.219 0.000 1.113 35 I CB 1.850 39.765 38.000 -0.142 0.000 1.289 35 I HN 0.065 8.257 8.210 -0.030 0.000 0.436 36 K N 7.557 127.813 120.400 -0.240 0.000 2.578 36 K HA 0.118 4.398 4.320 -0.066 0.000 0.269 36 K C -1.476 175.079 176.600 -0.073 0.000 0.941 36 K CA -0.429 55.794 56.287 -0.105 0.000 0.847 36 K CB 3.018 35.505 32.500 -0.022 0.000 1.397 36 K HN 0.354 8.349 8.250 -0.424 0.000 0.422 37 N N -0.022 118.675 118.700 -0.005 0.000 4.875 37 N HA -0.304 4.456 4.740 0.033 0.000 0.299 37 N C -0.080 175.416 175.510 -0.024 0.000 0.905 37 N CA 1.106 54.186 53.050 0.051 0.000 1.035 37 N CB -0.128 38.469 38.487 0.184 0.000 0.829 37 N HN 0.078 8.450 8.380 -0.013 0.000 0.545 38 A N -0.586 122.192 122.820 -0.071 0.000 2.233 38 A HA 0.066 4.221 4.320 -0.274 0.000 0.230 38 A C -1.547 175.532 177.584 -0.843 0.000 1.347 38 A CA 1.010 52.819 52.037 -0.381 0.000 1.087 38 A CB -0.986 17.778 19.000 -0.392 0.000 0.871 38 A HN 0.221 8.397 8.150 0.044 0.000 0.519 39 F N -3.686 116.158 119.950 -0.176 0.000 2.715 39 F HA 0.626 5.125 4.527 -0.252 -0.123 0.318 39 F C -0.892 174.591 175.800 -0.529 0.000 1.141 39 F CA -1.133 56.670 58.000 -0.328 0.000 0.950 39 F CB 5.057 43.858 39.000 -0.331 0.000 1.374 39 F HN -0.472 7.614 8.300 -0.123 0.141 0.477 40 G N -2.243 106.219 108.800 -0.563 0.000 2.733 40 G HA2 0.398 3.810 3.960 -0.913 0.000 0.297 40 G HA3 0.398 4.144 3.960 -0.356 0.000 0.297 40 G C -2.974 171.510 174.900 -0.695 0.000 1.452 40 G CA 0.378 45.059 45.100 -0.698 0.000 0.940 40 G HN 0.577 8.560 8.290 -0.512 0.000 0.547 41 F N 0.475 120.380 119.950 -0.075 0.000 2.508 41 F HA 0.953 5.634 4.527 -0.040 -0.178 0.325 41 F C -1.157 174.680 175.800 0.061 0.000 1.090 41 F CA -3.425 54.560 58.000 -0.026 0.000 0.945 41 F CB 3.432 42.422 39.000 -0.016 0.000 1.156 41 F HN 0.208 8.080 8.300 -0.714 0.000 0.463 42 I N 0.572 121.306 120.570 0.274 0.000 2.512 42 I HA 0.338 4.747 4.170 0.215 -0.110 0.287 42 I C -1.314 175.003 176.117 0.333 0.000 1.069 42 I CA -0.870 60.596 61.300 0.276 0.000 1.056 42 I CB 3.397 41.602 38.000 0.342 0.000 1.229 42 I HN 0.914 9.298 8.210 0.289 0.000 0.429 43 Q N 4.671 124.620 119.800 0.248 0.000 2.293 43 Q HA 0.416 5.063 4.340 0.261 -0.150 0.251 43 Q C -0.421 175.731 176.000 0.252 0.000 0.930 43 Q CA -0.116 55.829 55.803 0.237 0.000 0.893 43 Q CB 1.162 29.985 28.738 0.141 0.000 1.215 43 Q HN 0.584 8.964 8.270 0.184 0.000 0.425 44 F N 1.883 121.849 119.950 0.027 0.000 2.611 44 F HA 0.217 4.746 4.527 0.033 0.018 0.324 44 F C -1.905 173.922 175.800 0.045 0.000 1.061 44 F CA -1.133 56.881 58.000 0.023 0.000 0.954 44 F CB 4.366 43.354 39.000 -0.019 0.000 1.301 44 F HN 0.625 8.990 8.300 0.334 0.136 0.482 45 D N 0.109 120.638 120.400 0.215 0.000 2.210 45 D HA 0.119 5.042 4.640 0.140 -0.200 0.249 45 D C -0.678 175.780 176.300 0.264 0.000 1.078 45 D CA -1.474 52.639 54.000 0.188 0.000 0.875 45 D CB 1.446 42.324 40.800 0.130 0.000 1.175 45 D HN 0.289 8.813 8.370 0.168 -0.054 0.440 46 N N 3.037 121.841 118.700 0.173 0.000 3.923 46 N HA -0.205 4.593 4.740 0.097 0.000 0.306 46 N C -1.833 173.754 175.510 0.129 0.000 2.133 46 N CA 0.605 53.745 53.050 0.151 0.000 2.838 46 N CB 0.799 39.401 38.487 0.191 0.000 0.433 46 N HN 0.506 8.958 8.380 0.120 0.000 0.727 47 P HA 0.045 4.460 4.420 -0.009 0.000 0.225 47 P C 1.197 178.493 177.300 -0.006 0.000 1.156 47 P CA 2.128 65.236 63.100 0.014 0.000 0.787 47 P CB 0.716 32.421 31.700 0.007 0.000 0.802 48 Q N -1.517 118.299 119.800 0.027 0.000 2.124 48 Q HA -0.340 4.001 4.340 0.002 0.000 0.202 48 Q C 2.186 178.195 176.000 0.014 0.000 0.977 48 Q CA 3.731 59.548 55.803 0.022 0.000 0.850 48 Q CB -0.684 28.082 28.738 0.046 0.000 0.901 48 Q HN -0.545 7.861 8.270 0.051 -0.106 0.429 49 S N 0.214 115.947 115.700 0.055 0.000 2.382 49 S HA -0.252 4.228 4.470 0.017 0.000 0.228 49 S C 1.982 176.500 174.600 -0.137 0.000 1.027 49 S CA 3.520 61.744 58.200 0.040 0.000 0.991 49 S CB -0.010 63.304 63.200 0.190 0.000 0.823 49 S HN -0.055 8.630 8.310 0.109 -0.310 0.469 50 V N 3.347 123.104 119.914 -0.262 0.000 2.261 50 V HA -0.444 2.970 4.120 -1.178 0.000 0.246 50 V C 1.806 177.676 176.094 -0.374 0.000 1.047 50 V CA 3.910 65.865 62.300 -0.575 0.000 1.015 50 V CB -0.514 31.069 31.823 -0.400 0.000 0.642 50 V HN -0.376 7.663 8.190 -0.106 0.086 0.446 51 R N -1.646 118.744 120.500 -0.183 0.000 2.115 51 R HA -0.269 3.994 4.340 -0.129 0.000 0.230 51 R C 2.078 178.336 176.300 -0.070 0.000 1.111 51 R CA 2.602 58.635 56.100 -0.111 0.000 0.976 51 R CB -1.127 29.138 30.300 -0.059 0.000 0.870 51 R HN -0.031 8.158 8.270 -0.136 0.000 0.445 52 D N 0.258 120.636 120.400 -0.038 0.000 2.178 52 D HA -0.180 4.501 4.640 0.069 0.000 0.202 52 D C 2.039 178.397 176.300 0.095 0.000 0.974 52 D CA 2.927 56.959 54.000 0.053 0.000 0.841 52 D CB -0.542 40.307 40.800 0.082 0.000 0.953 52 D HN 0.035 8.375 8.370 -0.049 0.000 0.478 53 A N 0.621 123.410 122.820 -0.052 0.000 1.834 53 A HA -0.313 4.030 4.320 0.038 0.000 0.216 53 A C 1.713 179.230 177.584 -0.113 0.000 1.203 53 A CA 3.336 55.286 52.037 -0.145 0.000 0.621 53 A CB -0.319 18.298 19.000 -0.638 0.000 0.841 53 A HN -0.318 7.741 8.150 -0.153 0.000 0.446 54 I N -5.251 115.210 120.570 -0.182 0.000 2.546 54 I HA -0.362 3.843 4.170 0.059 0.000 0.255 54 I C 1.828 177.943 176.117 -0.003 0.000 1.163 54 I CA 1.944 63.218 61.300 -0.043 0.000 1.457 54 I CB -1.164 36.807 38.000 -0.049 0.000 1.092 54 I HN -0.473 7.550 8.210 -0.312 0.000 0.434 55 E N -1.303 118.893 120.200 -0.007 0.000 2.371 55 E HA -0.155 4.324 4.350 0.025 -0.114 0.194 55 E C 0.722 177.351 176.600 0.048 0.000 1.012 55 E CA 2.188 58.602 56.400 0.022 0.000 0.860 55 E CB -0.078 29.633 29.700 0.019 0.000 0.811 55 E HN -0.044 8.296 8.360 -0.033 0.000 0.502 56 C N -3.677 115.665 119.300 0.070 0.000 2.689 56 C HA -0.035 4.497 4.460 0.120 0.000 0.336 56 C C 1.125 176.148 174.990 0.055 0.000 1.304 56 C CA 0.845 59.947 59.018 0.139 0.000 1.860 56 C CB 0.873 28.806 27.740 0.322 0.000 2.405 56 C HN -0.510 7.754 8.230 0.055 0.000 0.557 57 E N 0.465 120.571 120.200 -0.156 0.000 2.060 57 E HA -0.073 4.145 4.350 -0.220 0.000 0.189 57 E C 0.435 176.992 176.600 -0.072 0.000 0.974 57 E CA 1.882 58.142 56.400 -0.235 0.000 0.808 57 E CB 0.422 29.874 29.700 -0.412 0.000 0.768 57 E HN -0.251 8.012 8.360 -0.161 0.000 0.453 58 S N -1.964 113.733 115.700 -0.004 0.000 2.339 58 S HA -0.035 4.437 4.470 0.004 0.000 0.189 58 S C -0.476 174.139 174.600 0.025 0.000 0.966 58 S CA 0.633 58.847 58.200 0.022 0.000 0.925 58 S CB 1.030 64.269 63.200 0.065 0.000 0.890 58 S HN -0.619 7.589 8.310 0.012 0.108 0.539 59 Q N -1.894 117.929 119.800 0.039 0.000 2.479 59 Q HA 0.174 4.536 4.340 0.036 0.000 0.276 59 Q C -0.589 175.437 176.000 0.044 0.000 0.989 59 Q CA -0.122 55.706 55.803 0.042 0.000 0.864 59 Q CB 2.097 30.864 28.738 0.049 0.000 1.444 59 Q HN -0.397 7.899 8.270 0.043 0.000 0.388 60 E N 3.989 124.214 120.200 0.042 0.000 2.511 60 E HA -0.090 4.278 4.350 0.031 0.000 0.196 60 E C -1.033 175.590 176.600 0.038 0.000 1.066 60 E CA 1.426 57.847 56.400 0.037 0.000 0.871 60 E CB 0.467 30.188 29.700 0.035 0.000 0.863 60 E HN 0.442 8.827 8.360 0.042 0.000 0.520 61 M N -2.827 116.805 119.600 0.053 0.000 2.421 61 M HA 0.040 4.545 4.480 0.042 0.000 0.287 61 M C -2.168 174.185 176.300 0.089 0.000 1.183 61 M CA -1.013 54.323 55.300 0.060 0.000 0.916 61 M CB 3.734 36.372 32.600 0.064 0.000 1.701 61 M HN -0.761 7.483 8.290 0.060 0.082 0.470 62 N N 1.868 120.616 118.700 0.080 0.000 2.467 62 N HA -0.046 4.883 4.740 0.135 -0.108 0.262 62 N C -1.576 174.032 175.510 0.163 0.000 1.234 62 N CA -0.075 53.040 53.050 0.110 0.000 0.952 62 N CB 1.122 39.647 38.487 0.063 0.000 1.158 62 N HN -0.084 8.325 8.380 0.049 0.000 0.463 63 F N 1.374 121.346 119.950 0.036 0.000 2.573 63 F HA 0.190 4.732 4.527 0.024 0.000 0.316 63 F C -0.584 175.242 175.800 0.042 0.000 1.148 63 F CA -0.434 57.584 58.000 0.031 0.000 0.940 63 F CB 3.737 42.752 39.000 0.025 0.000 1.214 63 F HN 0.845 9.190 8.300 0.252 0.106 0.448 64 G N 4.296 113.063 108.800 -0.054 0.000 2.305 64 G HA2 -0.257 3.741 3.960 0.063 0.000 0.243 64 G HA3 -0.257 3.668 3.960 -0.059 0.000 0.243 64 G C -0.932 174.093 174.900 0.207 0.000 1.288 64 G CA 0.072 45.197 45.100 0.043 0.000 0.901 64 G HN 0.136 8.142 8.290 -0.474 0.000 0.516 65 K N 0.124 120.629 120.400 0.176 0.000 2.960 65 K HA -0.352 4.068 4.320 0.167 0.000 0.259 65 K C -0.431 176.269 176.600 0.167 0.000 1.025 65 K CA 1.022 57.410 56.287 0.168 0.000 0.756 65 K CB -0.323 32.257 32.500 0.133 0.000 1.221 65 K HN 0.395 8.736 8.250 0.152 0.000 0.483 66 K N -3.030 117.493 120.400 0.204 0.000 2.826 66 K HA 0.055 4.413 4.320 0.063 0.000 0.195 66 K C -1.733 174.923 176.600 0.094 0.000 1.516 66 K CA 0.384 56.749 56.287 0.130 0.000 1.213 66 K CB 3.448 36.020 32.500 0.121 0.000 1.762 66 K HN -0.392 7.959 8.250 0.253 0.051 0.583 67 L N -0.749 120.572 121.223 0.163 0.000 2.580 67 L HA 0.292 4.689 4.340 0.096 0.000 0.266 67 L C -2.598 174.382 176.870 0.183 0.000 0.955 67 L CA 0.370 55.290 54.840 0.133 0.000 0.886 67 L CB 3.241 45.357 42.059 0.095 0.000 1.263 67 L HN -0.156 8.225 8.230 0.253 0.000 0.406 68 I N 7.001 127.700 120.570 0.215 0.000 2.509 68 I HA 0.519 4.811 4.170 0.204 0.000 0.293 68 I C -2.063 174.247 176.117 0.320 0.000 1.020 68 I CA -0.752 60.715 61.300 0.279 0.000 1.088 68 I CB 2.484 40.732 38.000 0.414 0.000 1.267 68 I HN -0.060 8.267 8.210 0.196 0.000 0.430 69 L N 1.465 122.836 121.223 0.247 0.000 2.479 69 L HA 0.756 5.537 4.340 0.461 -0.165 0.255 69 L C -1.689 175.256 176.870 0.124 0.000 1.026 69 L CA -2.483 52.513 54.840 0.260 0.000 0.842 69 L CB 3.345 45.497 42.059 0.154 0.000 1.444 69 L HN 0.062 8.387 8.230 0.159 0.000 0.409 70 E N -0.867 119.411 120.200 0.129 0.000 2.352 70 E HA 0.186 4.513 4.350 -0.038 0.000 0.280 70 E C -2.403 174.202 176.600 0.008 0.000 0.930 70 E CA -0.730 55.666 56.400 -0.006 0.000 0.765 70 E CB 4.381 33.983 29.700 -0.164 0.000 1.219 70 E HN 0.272 8.776 8.360 0.240 0.000 0.434 71 V N 4.400 124.291 119.914 -0.039 0.000 2.509 71 V HA 0.483 4.557 4.120 -0.077 0.000 0.284 71 V C -1.219 174.848 176.094 -0.045 0.000 1.047 71 V CA -0.750 61.515 62.300 -0.058 0.000 0.952 71 V CB 0.965 32.747 31.823 -0.068 0.000 0.988 71 V HN 0.291 8.453 8.190 -0.046 0.000 0.469 72 S N 7.574 123.253 115.700 -0.035 0.000 2.546 72 S HA 0.374 4.825 4.470 -0.030 0.000 0.272 72 S C -2.197 172.398 174.600 -0.009 0.000 1.140 72 S CA -0.530 57.657 58.200 -0.023 0.000 0.920 72 S CB 3.613 66.805 63.200 -0.014 0.000 1.083 72 S HN 0.375 8.660 8.310 -0.043 0.000 0.476 73 S N 2.653 118.348 115.700 -0.007 0.000 2.759 73 S HA 0.374 4.854 4.470 0.016 0.000 0.310 73 S C -1.145 173.458 174.600 0.005 0.000 1.123 73 S CA -1.246 56.957 58.200 0.005 0.000 0.959 73 S CB 0.781 63.983 63.200 0.003 0.000 1.172 73 S HN 0.388 8.689 8.310 -0.015 0.000 0.539 74 S N 0.289 115.996 115.700 0.011 0.000 2.596 74 S HA 0.187 4.658 4.470 0.001 0.000 0.270 74 S C -1.230 173.375 174.600 0.008 0.000 1.155 74 S CA -0.629 57.576 58.200 0.007 0.000 0.827 74 S CB 1.692 64.899 63.200 0.012 0.000 1.130 74 S HN 0.144 8.463 8.310 0.015 0.000 0.467 75 N N 1.540 120.243 118.700 0.005 0.000 2.492 75 N HA -0.017 4.726 4.740 0.005 0.000 0.262 75 N C -0.139 175.376 175.510 0.009 0.000 1.202 75 N CA 0.030 53.083 53.050 0.005 0.000 0.926 75 N CB -0.030 38.458 38.487 0.002 0.000 1.078 75 N HN 0.091 8.473 8.380 0.002 0.000 0.454 76 A N 1.987 124.812 122.820 0.009 0.000 2.406 76 A HA -0.124 4.204 4.320 0.013 0.000 0.243 76 A C -0.041 177.547 177.584 0.008 0.000 1.082 76 A CA -0.028 52.016 52.037 0.010 0.000 0.786 76 A CB 0.367 19.373 19.000 0.009 0.000 1.029 76 A HN -0.019 8.135 8.150 0.008 0.000 0.495 77 R N 0.000 120.505 120.500 0.009 0.000 0.000 77 R HA 0.000 4.345 4.340 0.009 0.000 0.000 77 R CA 0.000 56.105 56.100 0.008 0.000 0.000 77 R CB 0.000 30.303 30.300 0.006 0.000 0.000 77 R HN 0.000 8.277 8.270 0.011 0.000 0.000