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 2kjc_1_B DATA FIRST_RESID 9 DATA SEQUENCE NTDTLERVTE IFKALGDYNR IRIMELLSVS EASVGHISHQ LNLSQSNVSH DATA SEQUENCE QLKLLKSVHL VKAKRQGQSM IYSLDDIHVA TMLKQAIHHA NHPKE 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 9 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 9 N C 0.000 175.510 175.510 -0.000 0.000 1.280 9 N CA 0.000 53.048 53.050 -0.002 0.000 0.885 9 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 10 T N -1.085 113.469 114.554 0.001 0.000 2.760 10 T HA -0.379 3.974 4.350 0.005 0.000 0.269 10 T C 1.524 176.226 174.700 0.004 0.000 1.047 10 T CA 3.893 65.995 62.100 0.003 0.000 1.139 10 T CB -0.776 68.094 68.868 0.003 0.000 0.855 10 T HN 0.109 8.350 8.240 0.000 0.000 0.471 11 D N 1.512 121.913 120.400 0.001 0.000 2.087 11 D HA -0.279 4.363 4.640 0.003 0.000 0.192 11 D C 1.941 178.241 176.300 0.001 0.000 0.993 11 D CA 4.305 58.306 54.000 0.001 0.000 0.828 11 D CB -0.290 40.508 40.800 -0.002 0.000 0.968 11 D HN 0.194 8.531 8.370 0.000 0.033 0.448 12 T N 0.482 115.035 114.554 -0.002 0.000 2.652 12 T HA -0.382 3.963 4.350 -0.009 0.000 0.267 12 T C 1.828 176.531 174.700 0.005 0.000 1.039 12 T CA 3.368 65.465 62.100 -0.004 0.000 1.153 12 T CB -0.146 68.717 68.868 -0.008 0.000 0.863 12 T HN -0.540 7.698 8.240 -0.003 0.000 0.428 13 L N 0.958 122.188 121.223 0.010 0.000 2.021 13 L HA -0.442 3.915 4.340 0.029 0.000 0.215 13 L C 1.930 178.817 176.870 0.029 0.000 1.074 13 L CA 3.043 57.896 54.840 0.022 0.000 0.760 13 L CB -0.683 41.386 42.059 0.017 0.000 0.889 13 L HN -0.522 7.712 8.230 0.007 0.000 0.433 14 E N -2.756 117.456 120.200 0.021 0.000 2.118 14 E HA -0.402 3.965 4.350 0.028 0.000 0.195 14 E C 2.639 179.255 176.600 0.026 0.000 0.992 14 E CA 2.690 59.104 56.400 0.023 0.000 0.804 14 E CB -0.093 29.616 29.700 0.015 0.000 0.741 14 E HN -0.418 7.951 8.360 0.014 -0.000 0.458 15 R N -1.351 119.158 120.500 0.014 0.000 2.092 15 R HA -0.295 4.047 4.340 0.004 0.000 0.226 15 R C 2.515 178.814 176.300 -0.002 0.000 1.140 15 R CA 3.019 59.120 56.100 0.002 0.000 0.910 15 R CB 0.024 30.317 30.300 -0.012 0.000 0.822 15 R HN -0.413 7.751 8.270 0.010 0.112 0.433 16 V N -3.075 116.835 119.914 -0.006 0.000 2.453 16 V HA -0.516 3.535 4.120 -0.115 0.000 0.270 16 V C 1.482 177.620 176.094 0.074 0.000 1.143 16 V CA 3.800 66.094 62.300 -0.010 0.000 1.128 16 V CB -0.899 30.965 31.823 0.068 0.000 0.711 16 V HN -0.098 8.089 8.190 -0.005 0.000 0.463 17 T N -2.420 112.209 114.554 0.124 0.000 2.894 17 T HA -0.278 4.321 4.350 0.416 0.000 0.258 17 T C 1.725 176.512 174.700 0.145 0.000 1.043 17 T CA 3.956 66.183 62.100 0.212 0.000 1.141 17 T CB -0.364 68.578 68.868 0.123 0.000 0.873 17 T HN -0.868 7.224 8.240 0.076 0.194 0.449 18 E N 1.691 121.921 120.200 0.050 0.000 2.204 18 E HA -0.269 4.106 4.350 0.041 0.000 0.195 18 E C 2.548 179.135 176.600 -0.022 0.000 0.990 18 E CA 2.540 58.953 56.400 0.022 0.000 0.821 18 E CB -0.199 29.505 29.700 0.007 0.000 0.750 18 E HN 0.394 8.654 8.360 0.036 0.122 0.477 19 I N -1.076 119.422 120.570 -0.119 0.000 2.076 19 I HA -0.497 3.575 4.170 -0.163 0.000 0.237 19 I C 2.327 178.306 176.117 -0.229 0.000 1.059 19 I CA 3.434 64.580 61.300 -0.257 0.000 1.317 19 I CB -0.332 37.361 38.000 -0.511 0.000 1.037 19 I HN -0.710 7.398 8.210 -0.118 0.030 0.398 20 F N -0.138 119.813 119.950 0.001 0.000 2.008 20 F HA -0.492 4.035 4.527 0.001 0.000 0.297 20 F C 2.032 177.830 175.800 -0.002 0.000 1.156 20 F CA 4.048 62.047 58.000 -0.002 0.000 1.191 20 F CB -1.412 37.583 39.000 -0.008 0.000 0.955 20 F HN -0.881 7.033 8.300 -0.644 0.000 0.497 21 K N -1.225 119.308 120.400 0.221 0.000 2.318 21 K HA -0.463 3.914 4.320 0.094 0.000 0.204 21 K C 2.465 179.104 176.600 0.064 0.000 1.044 21 K CA 2.938 59.290 56.287 0.107 0.000 0.932 21 K CB -0.483 32.064 32.500 0.079 0.000 0.734 21 K HN -0.205 8.223 8.250 0.298 0.000 0.473 22 A N -1.885 120.963 122.820 0.047 0.000 2.239 22 A HA -0.093 4.238 4.320 0.018 0.000 0.209 22 A C 0.955 178.556 177.584 0.028 0.000 1.171 22 A CA 2.005 54.053 52.037 0.019 0.000 0.768 22 A CB -0.447 18.546 19.000 -0.012 0.000 0.790 22 A HN -0.373 7.610 8.150 0.047 0.196 0.478 23 L N -6.894 114.360 121.223 0.052 0.000 2.701 23 L HA 0.210 4.579 4.340 0.049 0.000 0.238 23 L C 0.591 177.497 176.870 0.060 0.000 1.106 23 L CA -0.799 54.077 54.840 0.060 0.000 0.898 23 L CB 0.512 42.620 42.059 0.081 0.000 1.188 23 L HN 0.581 8.635 8.230 0.074 0.221 0.508 24 G N -0.474 108.355 108.800 0.048 0.000 4.046 24 G HA2 -0.459 3.503 3.960 0.004 0.000 0.427 24 G HA3 -0.459 3.505 3.960 0.007 0.000 0.427 24 G C -0.779 174.125 174.900 0.007 0.000 0.851 24 G CA 0.647 45.756 45.100 0.015 0.000 0.724 24 G HN -0.722 7.467 8.290 0.055 0.134 1.467 25 D N 0.043 120.440 120.400 -0.005 0.000 3.302 25 D HA -0.336 4.232 4.640 -0.119 0.000 0.169 25 D C 1.373 177.799 176.300 0.210 0.000 1.008 25 D CA 1.779 55.810 54.000 0.052 0.000 0.662 25 D CB 0.498 41.379 40.800 0.135 0.000 1.090 25 D HN -0.030 8.334 8.370 -0.011 0.000 0.500 26 Y N 0.335 120.644 120.300 0.016 0.000 2.420 26 Y HA -0.095 4.468 4.550 0.022 0.000 0.292 26 Y C 1.315 177.225 175.900 0.016 0.000 1.119 26 Y CA -0.077 58.034 58.100 0.018 0.000 1.229 26 Y CB -0.911 37.559 38.460 0.017 0.000 1.026 26 Y HN 0.249 8.828 8.280 0.498 0.000 0.554 27 N N 0.421 119.294 118.700 0.288 0.000 2.091 27 N HA -0.359 4.299 4.740 -0.136 0.000 0.193 27 N C 2.163 177.703 175.510 0.051 0.000 1.021 27 N CA 3.709 56.768 53.050 0.015 0.000 0.862 27 N CB -0.542 37.965 38.487 0.034 0.000 1.018 27 N HN 0.340 9.152 8.380 0.763 0.025 0.429 28 R N -2.052 118.505 120.500 0.095 0.000 2.062 28 R HA -0.267 4.098 4.340 0.043 0.000 0.229 28 R C 2.102 178.439 176.300 0.061 0.000 1.128 28 R CA 3.079 59.217 56.100 0.063 0.000 0.960 28 R CB -0.019 30.317 30.300 0.060 0.000 0.855 28 R HN -0.613 7.733 8.270 0.144 0.011 0.432 29 I N -0.764 119.859 120.570 0.088 0.000 2.300 29 I HA -0.466 3.745 4.170 0.069 0.000 0.252 29 I C 2.044 178.196 176.117 0.058 0.000 1.119 29 I CA 3.780 65.128 61.300 0.080 0.000 1.384 29 I CB -0.551 37.515 38.000 0.111 0.000 1.062 29 I HN -0.627 7.587 8.210 0.121 0.069 0.426 30 R N -1.042 119.485 120.500 0.046 0.000 2.062 30 R HA -0.277 4.080 4.340 0.028 0.000 0.229 30 R C 2.589 178.905 176.300 0.027 0.000 1.128 30 R CA 3.907 60.022 56.100 0.025 0.000 0.960 30 R CB -0.037 30.260 30.300 -0.004 0.000 0.855 30 R HN -0.563 7.712 8.270 0.051 0.026 0.432 31 I N -0.438 120.148 120.570 0.027 0.000 2.264 31 I HA -0.526 3.664 4.170 0.033 0.000 0.248 31 I C 2.070 178.206 176.117 0.032 0.000 1.111 31 I CA 3.459 64.777 61.300 0.030 0.000 1.382 31 I CB -0.292 37.723 38.000 0.026 0.000 1.060 31 I HN -0.815 7.332 8.210 0.027 0.079 0.418 32 M N -1.007 118.611 119.600 0.031 0.000 2.132 32 M HA -0.464 4.032 4.480 0.026 0.000 0.263 32 M C 1.581 177.900 176.300 0.032 0.000 1.065 32 M CA 4.471 59.789 55.300 0.030 0.000 1.122 32 M CB -0.052 32.567 32.600 0.031 0.000 1.365 32 M HN -0.116 8.180 8.290 0.033 0.014 0.411 33 E N 0.230 120.450 120.200 0.033 0.000 2.209 33 E HA -0.354 4.014 4.350 0.030 0.000 0.196 33 E C 2.558 179.176 176.600 0.030 0.000 0.993 33 E CA 2.919 59.337 56.400 0.031 0.000 0.819 33 E CB 0.012 29.730 29.700 0.031 0.000 0.745 33 E HN -0.704 7.601 8.360 0.035 0.076 0.477 34 L N -0.385 120.858 121.223 0.033 0.000 2.109 34 L HA -0.170 4.191 4.340 0.035 0.000 0.207 34 L C 1.382 178.275 176.870 0.038 0.000 1.086 34 L CA 2.760 57.623 54.840 0.038 0.000 0.760 34 L CB -0.460 41.626 42.059 0.046 0.000 0.910 34 L HN -0.503 7.612 8.230 0.034 0.135 0.437 35 L N -3.839 117.407 121.223 0.039 0.000 2.109 35 L HA -0.231 4.296 4.340 0.043 -0.162 0.207 35 L C 2.043 178.930 176.870 0.029 0.000 1.086 35 L CA 2.391 57.254 54.840 0.039 0.000 0.760 35 L CB -0.256 41.829 42.059 0.043 0.000 0.910 35 L HN -0.622 7.542 8.230 0.038 0.089 0.437 36 S N -1.418 114.298 115.700 0.026 0.000 2.359 36 S HA -0.391 4.090 4.470 0.018 0.000 0.224 36 S C 2.056 176.666 174.600 0.016 0.000 1.035 36 S CA 2.665 60.877 58.200 0.020 0.000 1.018 36 S CB 0.423 63.636 63.200 0.021 0.000 0.876 36 S HN -0.224 8.103 8.310 0.028 0.000 0.448 37 V N 0.435 120.360 119.914 0.018 0.000 2.343 37 V HA -0.230 3.897 4.120 0.011 0.000 0.247 37 V C 0.444 176.545 176.094 0.012 0.000 1.051 37 V CA 2.225 64.534 62.300 0.014 0.000 1.036 37 V CB 0.209 32.042 31.823 0.018 0.000 0.654 37 V HN -0.735 7.468 8.190 0.021 0.000 0.451 38 S N -3.520 112.189 115.700 0.014 0.000 2.579 38 S HA 0.089 4.561 4.470 0.002 0.000 0.290 38 S C -1.326 173.279 174.600 0.009 0.000 1.123 38 S CA -0.730 57.474 58.200 0.007 0.000 0.894 38 S CB 0.729 63.932 63.200 0.004 0.000 1.095 38 S HN -0.539 7.715 8.310 0.020 0.068 0.450 39 E N 3.990 124.189 120.200 -0.001 0.000 2.447 39 E HA -0.006 4.361 4.350 0.029 0.000 0.259 39 E C -1.374 175.214 176.600 -0.021 0.000 1.196 39 E CA 0.218 56.618 56.400 0.001 0.000 0.995 39 E CB 0.472 30.163 29.700 -0.015 0.000 0.974 39 E HN 0.381 8.737 8.360 -0.007 0.000 0.465 40 A N 0.016 122.831 122.820 -0.009 0.000 2.604 40 A HA 0.323 4.549 4.320 -0.158 0.000 0.295 40 A C -1.776 175.789 177.584 -0.031 0.000 1.067 40 A CA -0.758 51.254 52.037 -0.042 0.000 0.683 40 A CB 3.069 22.102 19.000 0.055 0.000 1.281 40 A HN 0.125 8.295 8.150 0.035 0.000 0.407 41 S N 0.659 116.293 115.700 -0.111 0.000 2.652 41 S HA 0.242 4.608 4.470 -0.173 0.000 0.267 41 S C 1.284 175.954 174.600 0.115 0.000 1.201 41 S CA -1.191 56.972 58.200 -0.062 0.000 0.996 41 S CB 1.076 64.235 63.200 -0.067 0.000 1.054 41 S HN 0.202 8.356 8.310 -0.260 0.000 0.561 42 V N 1.643 121.624 119.914 0.113 0.000 2.244 42 V HA -0.347 3.911 4.120 0.230 0.000 0.244 42 V C 1.885 178.061 176.094 0.136 0.000 1.042 42 V CA 4.765 67.167 62.300 0.171 0.000 1.006 42 V CB 0.063 31.978 31.823 0.152 0.000 0.641 42 V HN 0.648 8.854 8.190 0.026 0.000 0.446 43 G N -2.266 106.604 108.800 0.116 0.000 2.422 43 G HA2 -0.389 3.604 3.960 0.055 0.000 0.218 43 G HA3 -0.389 3.593 3.960 0.036 0.000 0.218 43 G C 0.853 175.777 174.900 0.039 0.000 1.146 43 G CA 2.353 47.492 45.100 0.065 0.000 0.769 43 G HN 0.194 8.552 8.290 0.113 0.000 0.547 44 H N 0.944 120.005 119.070 -0.014 0.000 2.353 44 H HA -0.279 4.216 4.556 -0.102 0.000 0.298 44 H C 2.633 177.975 175.328 0.024 0.000 1.103 44 H CA 3.569 59.596 56.048 -0.035 0.000 1.293 44 H CB -0.170 29.574 29.762 -0.030 0.000 1.372 44 H HN -0.014 8.454 8.280 0.329 0.010 0.501 45 I N -1.339 119.337 120.570 0.177 0.000 2.264 45 I HA -0.474 3.780 4.170 0.140 0.000 0.248 45 I C 1.253 177.444 176.117 0.122 0.000 1.111 45 I CA 3.106 64.490 61.300 0.139 0.000 1.382 45 I CB -0.109 37.967 38.000 0.125 0.000 1.060 45 I HN -0.406 7.914 8.210 0.194 0.006 0.418 46 S N 0.520 116.285 115.700 0.109 0.000 2.413 46 S HA -0.501 4.017 4.470 0.081 0.000 0.237 46 S C 2.225 176.916 174.600 0.152 0.000 1.044 46 S CA 3.197 61.460 58.200 0.106 0.000 1.024 46 S CB -0.531 62.723 63.200 0.091 0.000 0.829 46 S HN -0.145 8.104 8.310 0.101 0.121 0.475 47 H N 1.251 120.321 119.070 -0.001 0.000 2.423 47 H HA -0.115 4.431 4.556 -0.016 0.000 0.297 47 H C 1.900 177.230 175.328 0.003 0.000 1.075 47 H CA 2.640 58.683 56.048 -0.007 0.000 1.342 47 H CB -0.110 29.644 29.762 -0.013 0.000 1.395 47 H HN -0.512 7.775 8.280 0.229 0.131 0.530 48 Q N -1.733 118.139 119.800 0.120 0.000 1.889 48 Q HA -0.193 4.176 4.340 0.049 0.000 0.211 48 Q C 1.851 177.859 176.000 0.014 0.000 0.988 48 Q CA 1.967 57.804 55.803 0.057 0.000 0.861 48 Q CB 0.118 28.892 28.738 0.062 0.000 0.922 48 Q HN 0.367 8.555 8.270 0.148 0.171 0.425 49 L N -5.507 115.726 121.223 0.017 0.000 2.416 49 L HA -0.015 4.311 4.340 -0.022 0.000 0.216 49 L C -0.484 176.384 176.870 -0.005 0.000 1.098 49 L CA -0.088 54.749 54.840 -0.005 0.000 0.840 49 L CB 0.675 42.732 42.059 -0.003 0.000 0.981 49 L HN -0.392 7.859 8.230 0.036 0.000 0.462 50 N N -1.825 116.885 118.700 0.016 0.000 4.019 50 N HA -0.397 4.414 4.740 0.041 -0.045 0.317 50 N C -1.761 173.756 175.510 0.012 0.000 2.165 50 N CA 1.057 54.117 53.050 0.016 0.000 3.106 50 N CB -0.172 38.304 38.487 -0.018 0.000 0.259 50 N HN -0.697 7.635 8.380 0.036 0.069 0.849 51 L N 2.845 124.081 121.223 0.022 0.000 2.150 51 L HA -0.047 4.300 4.340 0.011 0.000 0.312 51 L C -1.640 175.245 176.870 0.025 0.000 0.568 51 L CA -0.062 54.788 54.840 0.017 0.000 1.192 51 L CB 0.507 42.574 42.059 0.015 0.000 1.691 51 L HN -0.162 8.088 8.230 0.032 0.000 0.333 52 S N 1.417 117.133 115.700 0.027 0.000 2.433 52 S HA 0.362 4.850 4.470 0.031 0.000 0.310 52 S C 0.696 175.323 174.600 0.044 0.000 1.097 52 S CA -0.870 57.349 58.200 0.033 0.000 1.103 52 S CB 0.265 63.483 63.200 0.030 0.000 0.992 52 S HN -0.013 8.312 8.310 0.025 0.000 0.469 53 Q N 7.809 127.637 119.800 0.047 0.000 2.133 53 Q HA -0.501 3.877 4.340 0.063 0.000 0.208 53 Q C 1.456 177.495 176.000 0.065 0.000 0.991 53 Q CA 3.608 59.445 55.803 0.057 0.000 0.867 53 Q CB -0.728 28.041 28.738 0.052 0.000 0.911 53 Q HN 0.803 9.097 8.270 0.041 0.000 0.417 54 S N -1.800 113.938 115.700 0.062 0.000 2.420 54 S HA -0.320 4.193 4.470 0.072 0.000 0.237 54 S C 1.959 176.628 174.600 0.115 0.000 1.023 54 S CA 3.084 61.332 58.200 0.080 0.000 0.991 54 S CB -0.848 62.397 63.200 0.076 0.000 0.792 54 S HN 0.101 8.434 8.310 0.053 0.008 0.488 55 N N 1.448 120.200 118.700 0.086 0.000 2.106 55 N HA -0.185 4.606 4.740 0.085 0.000 0.188 55 N C 1.859 177.424 175.510 0.092 0.000 1.029 55 N CA 3.402 56.500 53.050 0.079 0.000 0.848 55 N CB -0.026 38.485 38.487 0.041 0.000 1.007 55 N HN 0.091 8.341 8.380 0.066 0.170 0.423 56 V N -0.019 119.941 119.914 0.076 0.000 2.270 56 V HA -0.397 3.755 4.120 0.053 0.000 0.245 56 V C 1.493 177.626 176.094 0.065 0.000 1.043 56 V CA 3.112 65.451 62.300 0.066 0.000 1.014 56 V CB -0.376 31.489 31.823 0.071 0.000 0.645 56 V HN -0.775 7.380 8.190 0.070 0.077 0.447 57 S N -1.039 114.706 115.700 0.075 0.000 2.420 57 S HA -0.432 4.063 4.470 0.041 0.000 0.237 57 S C 1.439 176.051 174.600 0.019 0.000 1.023 57 S CA 3.444 61.673 58.200 0.048 0.000 0.991 57 S CB -0.119 63.111 63.200 0.050 0.000 0.792 57 S HN 0.051 8.410 8.310 0.082 0.000 0.488 58 H N 1.703 120.771 119.070 -0.003 0.000 2.307 58 H HA -0.047 4.504 4.556 -0.010 0.000 0.303 58 H C 2.217 177.530 175.328 -0.025 0.000 1.073 58 H CA 3.138 59.180 56.048 -0.010 0.000 1.338 58 H CB 0.472 30.233 29.762 -0.002 0.000 1.389 58 H HN -0.702 7.545 8.280 0.176 0.138 0.503 59 Q N -0.672 119.224 119.800 0.160 0.000 2.020 59 Q HA -0.301 4.093 4.340 0.090 0.000 0.202 59 Q C 2.818 178.820 176.000 0.002 0.000 0.982 59 Q CA 2.854 58.700 55.803 0.072 0.000 0.838 59 Q CB 0.219 28.980 28.738 0.038 0.000 0.899 59 Q HN -0.598 7.765 8.270 0.155 0.000 0.423 60 L N -1.977 119.220 121.223 -0.043 0.000 2.283 60 L HA -0.337 3.912 4.340 -0.151 0.000 0.217 60 L C 0.666 177.442 176.870 -0.156 0.000 1.104 60 L CA 2.872 57.623 54.840 -0.149 0.000 0.772 60 L CB -0.148 41.761 42.059 -0.250 0.000 0.899 60 L HN 0.298 8.518 8.230 -0.016 0.000 0.439 61 K N -1.881 118.464 120.400 -0.092 0.000 2.116 61 K HA -0.214 4.034 4.320 -0.120 0.000 0.203 61 K C 2.196 178.754 176.600 -0.070 0.000 1.052 61 K CA 2.437 58.668 56.287 -0.092 0.000 0.952 61 K CB 0.012 32.456 32.500 -0.094 0.000 0.729 61 K HN -0.737 7.297 8.250 -0.047 0.188 0.446 62 L N -0.854 120.352 121.223 -0.029 0.000 2.027 62 L HA -0.326 4.002 4.340 -0.020 0.000 0.206 62 L C 2.670 179.508 176.870 -0.053 0.000 1.074 62 L CA 2.914 57.741 54.840 -0.022 0.000 0.745 62 L CB 0.087 42.152 42.059 0.011 0.000 0.898 62 L HN 0.282 8.388 8.230 -0.002 0.123 0.433 63 L N -3.389 117.797 121.223 -0.062 0.000 2.353 63 L HA -0.424 3.885 4.340 -0.052 0.000 0.220 63 L C 1.224 178.031 176.870 -0.105 0.000 1.133 63 L CA 2.957 57.754 54.840 -0.071 0.000 0.798 63 L CB -0.636 41.380 42.059 -0.072 0.000 0.922 63 L HN -0.520 7.675 8.230 -0.058 0.000 0.445 64 K N -2.390 117.930 120.400 -0.134 0.000 2.296 64 K HA -0.275 3.943 4.320 -0.170 0.000 0.200 64 K C 1.609 178.052 176.600 -0.262 0.000 1.048 64 K CA 2.002 58.182 56.287 -0.178 0.000 0.966 64 K CB -0.261 32.143 32.500 -0.159 0.000 0.754 64 K HN -0.646 7.356 8.250 -0.121 0.175 0.466 65 S N -1.234 114.350 115.700 -0.193 0.000 2.428 65 S HA -0.198 4.121 4.470 -0.252 0.000 0.230 65 S C 1.379 175.854 174.600 -0.207 0.000 1.014 65 S CA 2.372 60.452 58.200 -0.200 0.000 0.957 65 S CB -0.038 63.107 63.200 -0.092 0.000 0.784 65 S HN -0.384 7.679 8.310 -0.134 0.167 0.499 66 V N -2.692 117.143 119.914 -0.132 0.000 3.052 66 V HA -0.194 3.960 4.120 0.056 0.000 0.254 66 V C 0.223 176.377 176.094 0.099 0.000 1.100 66 V CA 1.412 63.709 62.300 -0.005 0.000 1.112 66 V CB 0.338 32.155 31.823 -0.010 0.000 0.738 66 V HN -0.708 7.380 8.190 -0.124 0.027 0.469 67 H N -6.524 112.530 119.070 -0.027 0.000 3.433 67 H HA -0.336 4.210 4.556 -0.017 0.000 0.186 67 H C -0.142 175.175 175.328 -0.019 0.000 1.011 67 H CA 1.393 57.429 56.048 -0.020 0.000 1.190 67 H CB -2.444 27.308 29.762 -0.016 0.000 1.057 67 H HN -0.554 7.466 8.280 -0.216 0.130 0.349 68 L N -2.549 118.701 121.223 0.045 0.000 2.141 68 L HA -0.243 4.120 4.340 0.038 0.000 0.209 68 L C -1.219 175.659 176.870 0.013 0.000 1.094 68 L CA 2.979 57.833 54.840 0.023 0.000 0.763 68 L CB 0.880 42.935 42.059 -0.006 0.000 0.908 68 L HN -0.351 7.827 8.230 0.008 0.057 0.437 69 V N -8.896 111.008 119.914 -0.016 0.000 3.103 69 V HA 0.268 4.387 4.120 -0.001 0.000 0.318 69 V C -1.365 174.721 176.094 -0.013 0.000 1.114 69 V CA -3.500 58.785 62.300 -0.026 0.000 1.020 69 V CB 1.815 33.587 31.823 -0.085 0.000 1.085 69 V HN -0.980 7.173 8.190 -0.038 0.015 0.446 70 K N -0.929 119.481 120.400 0.015 0.000 2.527 70 K HA 0.314 4.650 4.320 0.027 0.000 0.260 70 K C -2.245 174.432 176.600 0.129 0.000 0.937 70 K CA -1.122 55.195 56.287 0.050 0.000 0.826 70 K CB 4.866 37.402 32.500 0.061 0.000 1.359 70 K HN -0.251 8.015 8.250 0.026 0.000 0.434 71 A N 3.027 125.938 122.820 0.152 0.000 2.356 71 A HA 0.770 5.477 4.320 0.435 -0.126 0.323 71 A C -1.036 176.620 177.584 0.121 0.000 1.119 71 A CA -1.505 50.692 52.037 0.267 0.000 0.790 71 A CB 2.431 21.641 19.000 0.350 0.000 1.273 71 A HN 0.408 8.615 8.150 0.096 0.000 0.452 72 K N -0.926 119.511 120.400 0.062 0.000 2.466 72 K HA 0.363 4.697 4.320 0.023 0.000 0.260 72 K C -1.647 174.936 176.600 -0.028 0.000 1.011 72 K CA -1.141 55.153 56.287 0.011 0.000 0.871 72 K CB 4.337 36.836 32.500 -0.001 0.000 1.404 72 K HN 0.172 8.444 8.250 0.038 0.000 0.450 73 R N -0.287 120.199 120.500 -0.024 0.000 2.514 73 R HA 0.204 4.515 4.340 -0.049 0.000 0.301 73 R C -0.151 176.125 176.300 -0.040 0.000 0.962 73 R CA -0.706 55.374 56.100 -0.035 0.000 0.882 73 R CB 0.968 31.257 30.300 -0.019 0.000 1.143 73 R HN 0.220 8.482 8.270 -0.013 0.000 0.452 74 Q N 6.147 125.916 119.800 -0.052 0.000 3.412 74 Q HA 0.158 4.476 4.340 -0.038 0.000 0.219 74 Q C 0.062 176.035 176.000 -0.045 0.000 0.913 74 Q CA 0.286 56.060 55.803 -0.048 0.000 0.722 74 Q CB 0.778 29.479 28.738 -0.061 0.000 1.385 74 Q HN 0.551 8.785 8.270 -0.060 0.000 0.461 75 G N 3.025 111.805 108.800 -0.033 0.000 4.886 75 G HA2 -0.389 3.557 3.960 -0.023 0.000 0.305 75 G HA3 -0.389 3.553 3.960 -0.030 0.000 0.305 75 G C 0.018 174.902 174.900 -0.028 0.000 1.483 75 G CA 1.192 46.275 45.100 -0.028 0.000 1.029 75 G HN 0.423 8.696 8.290 -0.029 0.000 0.746 76 Q N 1.098 120.878 119.800 -0.034 0.000 1.985 76 Q HA 0.148 4.471 4.340 -0.028 0.000 0.199 76 Q C -1.351 174.624 176.000 -0.042 0.000 0.776 76 Q CA -0.767 55.017 55.803 -0.031 0.000 0.988 76 Q CB 2.490 31.215 28.738 -0.022 0.000 1.224 76 Q HN 0.179 8.426 8.270 -0.039 0.000 0.432 77 S N 1.186 116.850 115.700 -0.061 0.000 2.519 77 S HA 0.188 4.611 4.470 -0.078 0.000 0.309 77 S C -1.445 173.072 174.600 -0.139 0.000 1.100 77 S CA -0.712 57.435 58.200 -0.089 0.000 1.059 77 S CB 1.163 64.311 63.200 -0.087 0.000 1.008 77 S HN -0.587 7.687 8.310 -0.060 0.000 0.478 78 M N 6.705 126.193 119.600 -0.187 0.000 2.193 78 M HA 0.026 4.541 4.480 -0.209 -0.160 0.342 78 M C -0.714 175.237 176.300 -0.582 0.000 1.413 78 M CA -0.036 55.084 55.300 -0.299 0.000 1.191 78 M CB -0.098 32.356 32.600 -0.244 0.000 1.633 78 M HN 0.321 8.518 8.290 -0.154 0.000 0.458 79 I N 3.615 123.922 120.570 -0.437 0.000 2.440 79 I HA 0.002 3.874 4.170 -0.497 0.000 0.294 79 I C -1.684 174.182 176.117 -0.418 0.000 0.995 79 I CA -0.401 60.641 61.300 -0.431 0.000 1.306 79 I CB 2.223 40.099 38.000 -0.206 0.000 1.407 79 I HN 0.149 8.194 8.210 -0.275 0.000 0.501 80 Y N 4.733 125.016 120.300 -0.028 0.000 2.487 80 Y HA 0.626 5.300 4.550 -0.015 -0.134 0.337 80 Y C -0.278 175.610 175.900 -0.019 0.000 1.076 80 Y CA -1.882 56.207 58.100 -0.018 0.000 1.115 80 Y CB 2.982 41.435 38.460 -0.011 0.000 1.235 80 Y HN -0.146 7.996 8.280 -0.229 0.000 0.468 81 S N -2.759 113.047 115.700 0.177 0.000 2.636 81 S HA 0.342 4.857 4.470 0.075 0.000 0.268 81 S C -1.549 173.087 174.600 0.061 0.000 1.159 81 S CA -1.016 57.235 58.200 0.084 0.000 0.815 81 S CB 2.190 65.418 63.200 0.048 0.000 1.130 81 S HN -0.344 8.091 8.310 0.208 0.000 0.471 82 L N 0.211 121.456 121.223 0.036 0.000 2.468 82 L HA -0.117 4.238 4.340 0.026 0.000 0.253 82 L C 0.431 177.315 176.870 0.024 0.000 1.237 82 L CA 0.923 55.778 54.840 0.025 0.000 0.823 82 L CB 0.361 42.428 42.059 0.012 0.000 1.124 82 L HN 0.407 8.655 8.230 0.030 0.000 0.504 83 D N -2.130 118.284 120.400 0.024 0.000 2.201 83 D HA -0.096 4.566 4.640 0.037 0.000 0.209 83 D C -0.245 176.060 176.300 0.008 0.000 0.961 83 D CA 1.600 55.619 54.000 0.032 0.000 0.861 83 D CB 0.924 41.756 40.800 0.053 0.000 0.997 83 D HN 0.599 8.983 8.370 0.024 0.000 0.486 84 D N -4.415 115.971 120.400 -0.024 0.000 3.948 84 D HA 0.210 4.797 4.640 -0.089 0.000 0.338 84 D C -0.891 175.312 176.300 -0.161 0.000 1.541 84 D CA -0.445 53.488 54.000 -0.111 0.000 0.973 84 D CB 2.391 43.082 40.800 -0.181 0.000 1.449 84 D HN -0.421 7.943 8.370 -0.009 0.000 0.624 85 I N -4.614 115.753 120.570 -0.337 0.000 3.914 85 I HA 0.382 4.478 4.170 -0.123 0.000 0.333 85 I C -0.089 175.899 176.117 -0.215 0.000 1.449 85 I CA 0.373 61.529 61.300 -0.241 0.000 1.135 85 I CB -0.029 37.845 38.000 -0.210 0.000 1.073 85 I HN 0.105 7.981 8.210 -0.557 0.000 0.401 86 H N 0.632 119.708 119.070 0.010 0.000 2.418 86 H HA 0.137 4.701 4.556 0.013 0.000 0.300 86 H C 2.222 177.557 175.328 0.011 0.000 1.041 86 H CA 2.658 58.712 56.048 0.010 0.000 1.364 86 H CB 0.508 30.271 29.762 0.002 0.000 1.439 86 H HN -0.097 7.935 8.280 -0.283 0.078 0.540 87 V N -2.447 117.538 119.914 0.118 0.000 2.343 87 V HA -0.409 3.754 4.120 0.072 0.000 0.247 87 V C 1.509 177.635 176.094 0.054 0.000 1.051 87 V CA 3.579 65.921 62.300 0.070 0.000 1.036 87 V CB -0.836 31.015 31.823 0.047 0.000 0.654 87 V HN -0.202 8.047 8.190 0.100 0.000 0.451 88 A N -0.810 122.032 122.820 0.036 0.000 1.873 88 A HA -0.378 3.959 4.320 0.028 0.000 0.218 88 A C 1.763 179.373 177.584 0.043 0.000 1.193 88 A CA 3.307 55.361 52.037 0.029 0.000 0.629 88 A CB -0.745 18.261 19.000 0.010 0.000 0.826 88 A HN 0.467 8.630 8.150 0.022 0.000 0.447 89 T N -1.103 113.483 114.554 0.053 0.000 2.652 89 T HA -0.552 3.834 4.350 0.061 0.000 0.267 89 T C 1.986 176.733 174.700 0.079 0.000 1.039 89 T CA 3.441 65.582 62.100 0.069 0.000 1.153 89 T CB -0.263 68.655 68.868 0.083 0.000 0.863 89 T HN -0.742 7.527 8.240 0.050 0.000 0.428 90 M N 2.632 122.281 119.600 0.082 0.000 2.151 90 M HA -0.554 3.977 4.480 0.086 0.000 0.256 90 M C 1.855 178.203 176.300 0.081 0.000 1.072 90 M CA 3.685 59.034 55.300 0.082 0.000 1.090 90 M CB 0.030 32.674 32.600 0.073 0.000 1.294 90 M HN -0.459 7.884 8.290 0.089 0.000 0.415 91 L N -2.368 118.896 121.223 0.069 0.000 2.043 91 L HA -0.494 3.888 4.340 0.071 0.000 0.212 91 L C 1.547 178.458 176.870 0.067 0.000 1.075 91 L CA 3.689 58.568 54.840 0.065 0.000 0.752 91 L CB -0.325 41.765 42.059 0.052 0.000 0.891 91 L HN -0.139 8.129 8.230 0.063 0.000 0.432 92 K N -1.998 118.440 120.400 0.063 0.000 1.963 92 K HA -0.472 3.869 4.320 0.036 0.000 0.216 92 K C 2.081 178.744 176.600 0.106 0.000 1.045 92 K CA 3.426 59.747 56.287 0.058 0.000 0.954 92 K CB -0.355 32.172 32.500 0.045 0.000 0.732 92 K HN -0.544 7.660 8.250 0.060 0.082 0.442 93 Q N -1.154 118.731 119.800 0.140 0.000 2.165 93 Q HA -0.514 4.013 4.340 0.311 0.000 0.215 93 Q C 2.155 178.273 176.000 0.196 0.000 1.010 93 Q CA 3.325 59.250 55.803 0.202 0.000 0.896 93 Q CB -0.090 28.732 28.738 0.140 0.000 0.956 93 Q HN -0.248 8.093 8.270 0.118 0.000 0.413 94 A N -0.780 122.120 122.820 0.134 0.000 1.859 94 A HA -0.332 4.049 4.320 0.103 0.000 0.218 94 A C 1.886 179.555 177.584 0.141 0.000 1.209 94 A CA 3.159 55.266 52.037 0.118 0.000 0.639 94 A CB -1.080 17.976 19.000 0.094 0.000 0.835 94 A HN -0.008 8.206 8.150 0.115 0.005 0.450 95 I N -3.199 117.443 120.570 0.120 0.000 2.850 95 I HA -0.410 3.821 4.170 0.102 0.000 0.266 95 I C 1.707 177.920 176.117 0.160 0.000 1.257 95 I CA 2.589 63.954 61.300 0.109 0.000 1.465 95 I CB -0.741 37.297 38.000 0.064 0.000 1.091 95 I HN -0.297 7.974 8.210 0.102 0.000 0.467 96 H N 1.697 120.818 119.070 0.085 0.000 2.343 96 H HA -0.200 4.414 4.556 0.095 0.000 0.303 96 H C 1.682 177.065 175.328 0.092 0.000 1.068 96 H CA 2.614 58.721 56.048 0.098 0.000 1.359 96 H CB 0.102 29.924 29.762 0.101 0.000 1.402 96 H HN -0.170 8.120 8.280 0.257 0.143 0.515 97 H N 0.242 119.357 119.070 0.076 0.000 2.363 97 H HA -0.279 4.033 4.556 -0.407 0.000 0.301 97 H C 1.532 176.801 175.328 -0.099 0.000 1.074 97 H CA 2.743 58.696 56.048 -0.158 0.000 1.354 97 H CB 0.529 30.202 29.762 -0.148 0.000 1.397 97 H HN -0.210 8.242 8.280 0.288 0.000 0.516 98 A N -2.878 120.027 122.820 0.142 0.000 1.917 98 A HA -0.290 4.099 4.320 0.115 0.000 0.219 98 A C 0.695 178.312 177.584 0.055 0.000 1.182 98 A CA 2.158 54.253 52.037 0.097 0.000 0.633 98 A CB -0.070 18.990 19.000 0.100 0.000 0.819 98 A HN -0.322 7.945 8.150 0.196 0.000 0.448 99 N N -2.065 116.692 118.700 0.095 0.000 2.949 99 N HA 0.079 4.868 4.740 0.082 0.000 0.243 99 N C -2.031 173.594 175.510 0.191 0.000 1.113 99 N CA -1.161 51.956 53.050 0.112 0.000 0.980 99 N CB -0.086 38.461 38.487 0.101 0.000 1.256 99 N HN -0.746 7.707 8.380 0.128 0.004 0.508 100 H N 6.059 125.110 119.070 -0.032 0.000 2.914 100 H HA 0.408 4.946 4.556 -0.030 0.000 0.264 100 H C -1.226 174.087 175.328 -0.025 0.000 1.433 100 H CA -3.981 52.031 56.048 -0.059 0.000 1.342 100 H CB -0.192 29.472 29.762 -0.162 0.000 1.582 100 H HN -0.335 8.023 8.280 0.130 0.000 0.525 101 P HA 0.155 4.573 4.420 -0.003 0.000 0.241 101 P C -0.202 177.043 177.300 -0.092 0.000 1.760 101 P CA -0.570 62.515 63.100 -0.024 0.000 1.081 101 P CB -1.027 30.676 31.700 0.005 0.000 1.975 102 K N 4.511 124.844 120.400 -0.112 0.000 2.710 102 K HA -0.279 3.922 4.320 -0.198 0.000 0.345 102 K C -0.383 176.170 176.600 -0.077 0.000 0.767 102 K CA 1.270 57.482 56.287 -0.125 0.000 0.916 102 K CB 0.414 32.866 32.500 -0.079 0.000 0.556 102 K HN 0.263 8.425 8.250 -0.077 0.042 0.910 103 E N 0.000 120.167 120.200 -0.054 0.000 2.725 103 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 103 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 103 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 103 E HN 0.000 8.329 8.360 -0.052 0.000 0.440