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 2kkc_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSLTVKAYL LGKEEAAREI RRFSFCFSPE PEAEAAAGPG PCERLLSRVA DATA SEQUENCE VLFPALRPGG FQAHYRAERG DLVAFSSDEE LTMAMSYVKD DIFRIYIKEK 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 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 1 H C 0.000 175.331 175.328 0.004 0.000 0.993 1 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 1 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 2 M N 2.727 121.921 119.600 -0.677 0.000 2.231 2 M HA -0.042 4.108 4.480 -0.550 0.000 0.299 2 M C -0.458 175.797 176.300 -0.075 0.000 1.076 2 M CA 0.091 55.112 55.300 -0.465 0.000 1.152 2 M CB 0.355 32.646 32.600 -0.515 0.000 1.414 2 M HN 0.066 7.900 8.290 -0.760 0.000 0.439 3 S N -1.110 114.586 115.700 -0.006 0.000 2.599 3 S HA 0.841 5.526 4.470 0.071 -0.172 0.294 3 S C -0.975 173.702 174.600 0.129 0.000 1.094 3 S CA -1.115 57.124 58.200 0.065 0.000 0.931 3 S CB 2.332 65.552 63.200 0.032 0.000 1.093 3 S HN 0.012 8.292 8.310 -0.050 0.000 0.488 4 L N 1.532 122.843 121.223 0.147 0.000 2.528 4 L HA 0.253 4.751 4.340 0.103 -0.097 0.267 4 L C -0.650 176.256 176.870 0.059 0.000 0.961 4 L CA -0.195 54.722 54.840 0.128 0.000 0.866 4 L CB 3.406 45.556 42.059 0.152 0.000 1.248 4 L HN 0.913 9.132 8.230 0.156 0.105 0.404 5 T N 5.892 120.441 114.554 -0.008 0.000 2.794 5 T HA 0.178 4.605 4.350 -0.183 -0.187 0.296 5 T C -0.439 174.144 174.700 -0.195 0.000 0.949 5 T CA 0.393 62.421 62.100 -0.121 0.000 1.101 5 T CB 0.546 69.369 68.868 -0.075 0.000 0.905 5 T HN 0.098 8.349 8.240 0.018 0.000 0.516 6 V N 8.294 127.918 119.914 -0.485 0.000 2.347 6 V HA 0.284 4.456 4.120 -0.155 -0.145 0.280 6 V C -1.172 174.710 176.094 -0.353 0.000 1.021 6 V CA -0.639 61.410 62.300 -0.419 0.000 0.847 6 V CB 0.493 31.963 31.823 -0.588 0.000 0.990 6 V HN 0.112 7.823 8.190 -0.799 0.000 0.444 7 K N 7.304 127.563 120.400 -0.235 0.000 2.227 7 K HA 0.277 4.452 4.320 -0.242 0.000 0.280 7 K C -1.337 175.063 176.600 -0.334 0.000 1.041 7 K CA -0.978 55.142 56.287 -0.279 0.000 0.905 7 K CB 1.141 33.468 32.500 -0.288 0.000 1.068 7 K HN 0.326 8.362 8.250 -0.190 0.100 0.470 8 A N 3.572 126.221 122.820 -0.286 0.000 2.337 8 A HA 0.634 4.997 4.320 -0.181 -0.151 0.329 8 A C -1.824 175.494 177.584 -0.444 0.000 1.146 8 A CA -1.876 50.044 52.037 -0.194 0.000 0.800 8 A CB 3.355 22.471 19.000 0.195 0.000 1.220 8 A HN -0.079 7.952 8.150 -0.200 0.000 0.472 9 Y N -0.098 120.079 120.300 -0.206 0.000 2.326 9 Y HA 0.242 4.720 4.550 -0.121 0.000 0.331 9 Y C -0.906 174.815 175.900 -0.298 0.000 0.962 9 Y CA -1.319 56.638 58.100 -0.240 0.000 1.167 9 Y CB 2.134 40.358 38.460 -0.395 0.000 1.148 9 Y HN -0.098 8.111 8.280 -0.119 0.000 0.463 10 L N 2.931 124.043 121.223 -0.185 0.000 2.331 10 L HA 0.199 4.420 4.340 -0.400 -0.121 0.278 10 L C -1.282 175.553 176.870 -0.058 0.000 1.106 10 L CA -0.361 54.324 54.840 -0.259 0.000 0.824 10 L CB 1.531 43.451 42.059 -0.231 0.000 1.142 10 L HN -0.044 8.148 8.230 -0.063 0.000 0.443 11 L N 2.677 123.871 121.223 -0.047 0.000 2.356 11 L HA 0.580 5.101 4.340 0.014 -0.172 0.277 11 L C -0.065 176.801 176.870 -0.008 0.000 0.996 11 L CA -1.637 53.203 54.840 0.001 0.000 0.822 11 L CB 1.573 43.649 42.059 0.028 0.000 1.256 11 L HN -0.399 7.779 8.230 -0.086 0.000 0.413 12 G N 2.423 111.223 108.800 -0.000 0.000 3.311 12 G HA2 0.035 3.994 3.960 -0.001 0.000 0.169 12 G HA3 0.035 3.997 3.960 0.004 0.000 0.169 12 G C -1.184 173.714 174.900 -0.003 0.000 1.852 12 G CA 0.526 45.626 45.100 0.000 0.000 1.010 12 G HN -0.250 8.043 8.290 0.006 0.000 0.530 13 K N -0.136 120.263 120.400 -0.002 0.000 2.244 13 K HA -0.039 4.276 4.320 -0.009 0.000 0.200 13 K C 0.790 177.384 176.600 -0.011 0.000 1.052 13 K CA 1.310 57.593 56.287 -0.007 0.000 0.980 13 K CB 0.252 32.750 32.500 -0.004 0.000 0.838 13 K HN 0.068 8.318 8.250 0.001 0.000 0.481 14 E N -1.190 119.006 120.200 -0.007 0.000 2.394 14 E HA 0.048 4.390 4.350 -0.014 0.000 0.191 14 E C -1.418 175.176 176.600 -0.009 0.000 1.044 14 E CA -0.610 55.784 56.400 -0.009 0.000 0.939 14 E CB -0.585 29.112 29.700 -0.005 0.000 1.089 14 E HN -0.091 8.267 8.360 -0.003 0.000 0.456 15 E N -5.173 115.021 120.200 -0.010 0.000 2.539 15 E HA -0.396 3.954 4.350 -0.000 0.000 0.253 15 E C -1.593 175.014 176.600 0.011 0.000 1.145 15 E CA 0.761 57.159 56.400 -0.004 0.000 0.738 15 E CB -2.227 27.461 29.700 -0.020 0.000 1.308 15 E HN 0.017 8.269 8.360 -0.011 0.102 0.409 16 A N -1.511 121.315 122.820 0.011 0.000 2.301 16 A HA 0.214 4.543 4.320 0.015 0.000 0.312 16 A C -0.615 176.986 177.584 0.029 0.000 1.182 16 A CA -0.777 51.270 52.037 0.017 0.000 0.826 16 A CB 1.382 20.389 19.000 0.013 0.000 1.134 16 A HN -0.386 7.744 8.150 0.007 0.024 0.501 17 A N 3.994 126.837 122.820 0.039 0.000 2.524 17 A HA -0.131 4.455 4.320 0.075 -0.221 0.271 17 A C 0.099 177.720 177.584 0.062 0.000 1.097 17 A CA 0.785 52.862 52.037 0.067 0.000 0.791 17 A CB -0.669 18.388 19.000 0.095 0.000 1.028 17 A HN 0.465 8.633 8.150 0.031 0.000 0.518 18 R N 2.693 123.228 120.500 0.059 0.000 2.064 18 R HA -0.189 4.180 4.340 0.049 0.000 0.221 18 R C -0.742 175.615 176.300 0.095 0.000 1.136 18 R CA 1.418 57.555 56.100 0.062 0.000 0.980 18 R CB 0.812 31.141 30.300 0.047 0.000 0.876 18 R HN 0.044 8.228 8.270 0.049 0.115 0.437 19 E N -4.203 116.091 120.200 0.157 0.000 2.356 19 E HA 0.098 4.526 4.350 0.129 0.000 0.275 19 E C -2.031 174.754 176.600 0.309 0.000 0.904 19 E CA -1.066 55.468 56.400 0.224 0.000 0.757 19 E CB 2.300 32.176 29.700 0.294 0.000 1.232 19 E HN -0.297 8.148 8.360 0.143 0.000 0.442 20 I N 1.777 122.442 120.570 0.159 0.000 2.466 20 I HA 0.492 4.749 4.170 0.145 0.000 0.289 20 I C -0.189 175.912 176.117 -0.027 0.000 1.026 20 I CA -1.692 59.657 61.300 0.081 0.000 1.078 20 I CB 1.187 39.191 38.000 0.006 0.000 1.249 20 I HN 0.302 8.562 8.210 0.084 0.000 0.429 21 R N 8.354 128.829 120.500 -0.041 0.000 2.680 21 R HA 0.328 4.598 4.340 -0.117 0.000 0.269 21 R C -2.603 173.667 176.300 -0.050 0.000 1.026 21 R CA -1.198 54.820 56.100 -0.137 0.000 0.889 21 R CB 3.988 34.050 30.300 -0.396 0.000 1.241 21 R HN 0.353 8.675 8.270 0.087 0.000 0.463 22 R N 1.891 122.375 120.500 -0.028 0.000 2.808 22 R HA 0.893 5.386 4.340 -0.019 -0.165 0.272 22 R C -1.124 175.238 176.300 0.103 0.000 0.995 22 R CA -1.431 54.660 56.100 -0.016 0.000 0.917 22 R CB 3.024 33.272 30.300 -0.087 0.000 1.217 22 R HN 0.170 8.417 8.270 -0.039 0.000 0.471 23 F N -1.268 118.695 119.950 0.023 0.000 2.619 23 F HA 0.432 4.977 4.527 0.030 0.000 0.308 23 F C -1.950 173.912 175.800 0.103 0.000 1.097 23 F CA -2.112 55.920 58.000 0.053 0.000 0.953 23 F CB 2.806 41.847 39.000 0.068 0.000 1.287 23 F HN -0.019 8.038 8.300 -0.405 0.000 0.446 24 S N 2.550 118.393 115.700 0.238 0.000 2.505 24 S HA 0.026 4.532 4.470 0.061 0.000 0.276 24 S C -1.270 173.543 174.600 0.356 0.000 1.274 24 S CA -0.110 58.193 58.200 0.173 0.000 1.053 24 S CB 0.239 63.513 63.200 0.124 0.000 0.919 24 S HN 0.219 8.693 8.310 0.273 0.000 0.490 25 F N 6.211 126.216 119.950 0.092 0.000 2.575 25 F HA 0.280 4.968 4.527 0.269 0.000 0.330 25 F C -1.229 174.629 175.800 0.096 0.000 1.056 25 F CA -0.983 57.117 58.000 0.167 0.000 0.964 25 F CB 3.437 42.529 39.000 0.153 0.000 1.258 25 F HN 0.246 8.568 8.300 0.217 0.109 0.484 26 C N 4.055 122.929 119.300 -0.709 0.000 2.365 26 C HA 0.226 4.746 4.460 -0.129 -0.138 0.351 26 C C 0.095 174.956 174.990 -0.214 0.000 1.240 26 C CA -0.426 58.364 59.018 -0.380 0.000 2.062 26 C CB 1.551 29.058 27.740 -0.389 0.000 2.387 26 C HN 0.482 7.644 8.230 -1.781 0.000 0.537 27 F N 5.673 125.553 119.950 -0.115 0.000 2.546 27 F HA -0.185 4.372 4.527 0.049 0.000 0.298 27 F C 0.032 175.815 175.800 -0.028 0.000 1.120 27 F CA 2.497 60.478 58.000 -0.032 0.000 1.456 27 F CB 0.574 39.531 39.000 -0.070 0.000 1.088 27 F HN 0.225 8.518 8.300 0.143 0.093 0.572 28 S N -0.498 115.249 115.700 0.077 0.000 2.572 28 S HA -0.038 4.507 4.470 0.124 0.000 0.267 28 S C -0.744 173.862 174.600 0.010 0.000 1.361 28 S CA -0.113 58.116 58.200 0.049 0.000 1.009 28 S CB 0.257 63.453 63.200 -0.007 0.000 0.888 28 S HN -0.342 7.914 8.310 0.013 0.062 0.553 29 P HA -0.031 4.397 4.420 0.014 0.000 0.215 29 P C -0.887 176.441 177.300 0.047 0.000 1.157 29 P CA 1.374 64.491 63.100 0.027 0.000 0.859 29 P CB 0.681 32.397 31.700 0.025 0.000 0.786 30 E N -3.471 116.746 120.200 0.029 0.000 2.390 30 E HA 0.166 4.559 4.350 0.071 0.000 0.277 30 E C -1.635 174.967 176.600 0.004 0.000 0.939 30 E CA -2.620 53.802 56.400 0.036 0.000 0.769 30 E CB 1.422 31.145 29.700 0.038 0.000 1.251 30 E HN -0.626 7.745 8.360 0.017 0.000 0.450 31 P HA -0.046 4.348 4.420 -0.043 0.000 0.215 31 P C -0.769 176.530 177.300 -0.002 0.000 1.157 31 P CA 1.434 64.525 63.100 -0.015 0.000 0.859 31 P CB 0.590 32.290 31.700 -0.000 0.000 0.786 32 E N -2.046 118.160 120.200 0.010 0.000 2.281 32 E HA 0.099 4.452 4.350 0.006 0.000 0.262 32 E C -1.102 175.505 176.600 0.013 0.000 0.933 32 E CA -1.397 55.009 56.400 0.010 0.000 0.809 32 E CB 1.649 31.356 29.700 0.012 0.000 1.242 32 E HN -0.540 7.831 8.360 0.018 0.000 0.418 33 A N 1.343 124.169 122.820 0.010 0.000 2.074 33 A HA 0.296 4.624 4.320 0.013 0.000 0.200 33 A C 0.510 178.100 177.584 0.010 0.000 1.335 33 A CA 0.775 52.819 52.037 0.011 0.000 0.922 33 A CB 0.965 19.970 19.000 0.009 0.000 0.972 33 A HN 0.102 8.257 8.150 0.009 0.000 0.475 34 E N -0.527 119.678 120.200 0.009 0.000 2.099 34 E HA -0.070 4.284 4.350 0.008 0.000 0.191 34 E C 0.798 177.403 176.600 0.009 0.000 0.962 34 E CA 1.051 57.456 56.400 0.008 0.000 0.826 34 E CB 0.375 30.079 29.700 0.007 0.000 0.788 34 E HN 0.210 8.575 8.360 0.009 0.000 0.461 35 A N 0.333 123.159 122.820 0.010 0.000 1.908 35 A HA -0.129 4.196 4.320 0.009 0.000 0.218 35 A C 0.142 177.734 177.584 0.013 0.000 1.181 35 A CA 0.948 52.992 52.037 0.011 0.000 0.627 35 A CB -0.239 18.768 19.000 0.011 0.000 0.818 35 A HN -0.425 7.731 8.150 0.009 0.000 0.445 36 A N -2.282 120.548 122.820 0.016 0.000 2.553 36 A HA -0.222 4.111 4.320 0.021 0.000 0.258 36 A C -0.716 176.877 177.584 0.015 0.000 1.069 36 A CA 0.524 52.572 52.037 0.019 0.000 0.767 36 A CB 0.052 19.065 19.000 0.021 0.000 0.997 36 A HN -0.350 7.809 8.150 0.015 0.000 0.512 37 A N 4.411 127.240 122.820 0.015 0.000 3.106 37 A HA 0.182 4.508 4.320 0.011 0.000 0.306 37 A C -0.551 177.040 177.584 0.012 0.000 1.192 37 A CA -0.524 51.520 52.037 0.012 0.000 0.994 37 A CB -0.447 18.559 19.000 0.010 0.000 1.107 37 A HN 0.499 8.659 8.150 0.017 0.000 0.585 38 G N 0.667 109.475 108.800 0.014 0.000 2.475 38 G HA2 -0.183 3.785 3.960 0.013 0.000 0.198 38 G HA3 -0.183 3.785 3.960 0.012 0.000 0.198 38 G C -2.249 172.662 174.900 0.019 0.000 2.226 38 G CA -0.167 44.942 45.100 0.014 0.000 1.626 38 G HN 0.189 8.417 8.290 0.016 0.071 0.534 39 P HA 0.069 4.507 4.420 0.029 0.000 0.288 39 P C -0.939 176.385 177.300 0.040 0.000 1.291 39 P CA -0.416 62.702 63.100 0.030 0.000 0.766 39 P CB 0.955 32.672 31.700 0.029 0.000 1.242 40 G N -3.440 105.394 108.800 0.057 0.000 4.262 40 G HA2 -0.053 3.952 3.960 0.074 0.000 0.140 40 G HA3 -0.053 3.951 3.960 0.073 0.000 0.140 40 G C -1.299 173.679 174.900 0.129 0.000 1.200 40 G CA 0.392 45.540 45.100 0.080 0.000 1.048 40 G HN 0.218 8.543 8.290 0.058 0.000 0.358 41 P HA 0.041 4.659 4.420 0.330 0.000 0.215 41 P C 0.863 178.216 177.300 0.088 0.000 1.157 41 P CA 2.344 65.534 63.100 0.150 0.000 0.859 41 P CB 0.213 31.939 31.700 0.044 0.000 0.786 42 C N -1.390 117.964 119.300 0.091 0.000 2.413 42 C HA -0.275 4.331 4.460 0.243 0.000 0.278 42 C C 2.155 177.214 174.990 0.115 0.000 1.224 42 C CA 3.956 63.066 59.018 0.153 0.000 1.732 42 C CB -0.415 27.416 27.740 0.150 0.000 2.050 42 C HN -0.104 8.169 8.230 0.071 0.000 0.463 43 E N -1.390 118.858 120.200 0.079 0.000 2.209 43 E HA -0.320 4.053 4.350 0.037 0.000 0.196 43 E C 2.068 178.714 176.600 0.077 0.000 0.993 43 E CA 3.234 59.669 56.400 0.059 0.000 0.819 43 E CB -0.494 29.233 29.700 0.046 0.000 0.745 43 E HN 0.401 8.806 8.360 0.075 0.000 0.477 44 R N -1.809 118.758 120.500 0.111 0.000 2.057 44 R HA -0.193 4.206 4.340 0.098 0.000 0.229 44 R C 2.549 178.896 176.300 0.078 0.000 1.136 44 R CA 2.224 58.405 56.100 0.135 0.000 0.952 44 R CB -0.076 30.395 30.300 0.286 0.000 0.848 44 R HN -0.653 7.561 8.270 0.124 0.129 0.430 45 L N 0.714 121.992 121.223 0.090 0.000 2.017 45 L HA -0.216 4.082 4.340 -0.070 0.000 0.208 45 L C 1.594 178.537 176.870 0.121 0.000 1.073 45 L CA 3.088 57.980 54.840 0.086 0.000 0.745 45 L CB -0.383 41.811 42.059 0.225 0.000 0.894 45 L HN 0.220 8.407 8.230 0.108 0.108 0.432 46 L N -3.828 117.501 121.223 0.177 0.000 2.261 46 L HA -0.391 4.220 4.340 0.453 0.000 0.216 46 L C 2.610 179.628 176.870 0.247 0.000 1.114 46 L CA 2.956 57.948 54.840 0.253 0.000 0.777 46 L CB -0.969 41.117 42.059 0.045 0.000 0.910 46 L HN 0.262 8.586 8.230 0.158 0.000 0.440 47 S N -2.046 113.715 115.700 0.102 0.000 2.371 47 S HA -0.240 4.285 4.470 0.090 0.000 0.224 47 S C 1.887 176.482 174.600 -0.009 0.000 1.029 47 S CA 3.740 61.972 58.200 0.054 0.000 0.978 47 S CB -0.184 63.028 63.200 0.020 0.000 0.833 47 S HN -0.659 7.528 8.310 0.073 0.168 0.466 48 R N 0.955 121.379 120.500 -0.127 0.000 2.062 48 R HA -0.198 4.028 4.340 -0.191 0.000 0.231 48 R C 2.397 178.632 176.300 -0.109 0.000 1.136 48 R CA 2.049 58.000 56.100 -0.249 0.000 0.948 48 R CB -0.766 29.083 30.300 -0.752 0.000 0.845 48 R HN -0.788 7.307 8.270 -0.155 0.082 0.430 49 V N -0.701 119.221 119.914 0.012 0.000 2.439 49 V HA -0.420 3.880 4.120 0.301 0.000 0.253 49 V C 1.961 178.062 176.094 0.012 0.000 1.074 49 V CA 3.740 66.133 62.300 0.155 0.000 1.076 49 V CB -1.456 30.481 31.823 0.190 0.000 0.664 49 V HN 0.022 8.218 8.190 0.010 0.000 0.461 50 A N -0.615 122.187 122.820 -0.029 0.000 1.855 50 A HA -0.242 3.960 4.320 -0.196 0.000 0.215 50 A C 1.423 178.983 177.584 -0.039 0.000 1.191 50 A CA 2.925 54.930 52.037 -0.053 0.000 0.613 50 A CB -0.492 18.561 19.000 0.089 0.000 0.829 50 A HN -0.721 7.345 8.150 0.062 0.121 0.442 51 V N -2.291 117.598 119.914 -0.042 0.000 2.809 51 V HA -0.276 3.817 4.120 -0.045 0.000 0.256 51 V C 1.192 177.219 176.094 -0.112 0.000 1.080 51 V CA 2.632 64.895 62.300 -0.061 0.000 1.102 51 V CB -0.290 31.498 31.823 -0.058 0.000 0.705 51 V HN -0.828 7.342 8.190 -0.033 0.000 0.475 52 L N -2.654 118.472 121.223 -0.161 0.000 2.249 52 L HA -0.096 4.070 4.340 -0.290 0.000 0.207 52 L C 0.708 177.250 176.870 -0.547 0.000 1.090 52 L CA 1.990 56.619 54.840 -0.351 0.000 0.802 52 L CB 0.813 42.626 42.059 -0.409 0.000 0.947 52 L HN -0.238 7.793 8.230 -0.113 0.132 0.453 53 F N -3.281 116.590 119.950 -0.133 0.000 2.389 53 F HA 0.388 4.852 4.527 -0.104 0.000 0.327 53 F C -1.563 174.152 175.800 -0.143 0.000 1.204 53 F CA -2.955 54.957 58.000 -0.147 0.000 1.209 53 F CB -0.359 38.513 39.000 -0.213 0.000 1.460 53 F HN -0.267 7.820 8.300 -0.038 0.190 0.537 54 P HA -0.007 4.409 4.420 -0.007 0.000 0.234 54 P C -0.448 176.861 177.300 0.015 0.000 1.167 54 P CA 0.448 63.547 63.100 -0.003 0.000 0.763 54 P CB 0.050 31.737 31.700 -0.022 0.000 0.835 55 A N -2.328 120.516 122.820 0.040 0.000 2.076 55 A HA -0.128 4.207 4.320 0.026 0.000 0.220 55 A C 0.277 177.875 177.584 0.024 0.000 1.160 55 A CA 1.289 53.349 52.037 0.038 0.000 0.653 55 A CB -0.018 19.021 19.000 0.064 0.000 0.801 55 A HN 0.102 8.221 8.150 0.069 0.071 0.455 56 L N -7.474 113.757 121.223 0.013 0.000 2.216 56 L HA 0.444 4.794 4.340 0.017 0.000 0.260 56 L C -0.884 175.996 176.870 0.016 0.000 1.036 56 L CA -2.450 52.395 54.840 0.008 0.000 0.914 56 L CB 1.377 43.428 42.059 -0.012 0.000 1.501 56 L HN -0.921 7.277 8.230 0.015 0.041 0.485 57 R N -1.055 119.473 120.500 0.046 0.000 2.811 57 R HA -0.022 4.349 4.340 0.052 0.000 0.265 57 R C -0.349 176.009 176.300 0.096 0.000 1.026 57 R CA 0.083 56.226 56.100 0.071 0.000 1.142 57 R CB -0.845 29.511 30.300 0.093 0.000 1.027 57 R HN 0.265 8.567 8.270 0.054 0.000 0.465 58 P HA -0.072 4.398 4.420 0.083 0.000 0.215 58 P C -0.351 177.099 177.300 0.250 0.000 1.157 58 P CA 1.503 64.675 63.100 0.119 0.000 0.859 58 P CB 0.555 32.302 31.700 0.077 0.000 0.786 59 G N -4.892 104.031 108.800 0.206 0.000 3.735 59 G HA2 0.109 4.221 3.960 0.253 0.000 0.283 59 G HA3 0.109 4.117 3.960 0.080 0.000 0.283 59 G C 0.071 175.032 174.900 0.101 0.000 1.007 59 G CA -0.389 44.813 45.100 0.170 0.000 0.821 59 G HN -0.380 7.994 8.290 0.140 0.000 0.505 60 G N 1.324 110.242 108.800 0.196 0.000 4.178 60 G HA2 0.305 4.287 3.960 0.036 0.000 0.287 60 G HA3 0.305 4.327 3.960 0.104 0.000 0.287 60 G C -2.498 172.524 174.900 0.202 0.000 1.293 60 G CA -0.941 44.231 45.100 0.121 0.000 1.393 60 G HN 0.063 8.448 8.290 0.253 0.057 0.623 61 F N -2.077 117.854 119.950 -0.031 0.000 2.645 61 F HA 0.610 5.270 4.527 -0.021 -0.145 0.310 61 F C -2.702 173.046 175.800 -0.087 0.000 1.102 61 F CA -2.122 55.854 58.000 -0.039 0.000 0.952 61 F CB 3.048 42.028 39.000 -0.034 0.000 1.326 61 F HN -0.919 7.243 8.300 -0.113 0.070 0.456 62 Q N 0.044 119.775 119.800 -0.115 0.000 2.321 62 Q HA 0.353 4.319 4.340 -0.624 0.000 0.270 62 Q C -2.207 173.613 176.000 -0.300 0.000 1.032 62 Q CA -1.443 54.134 55.803 -0.376 0.000 0.784 62 Q CB 4.372 32.908 28.738 -0.336 0.000 1.264 62 Q HN 0.637 9.002 8.270 0.159 0.000 0.448 63 A N 5.237 127.749 122.820 -0.514 0.000 2.309 63 A HA 0.207 4.727 4.320 0.089 -0.146 0.290 63 A C -1.363 176.023 177.584 -0.331 0.000 1.206 63 A CA -1.001 50.860 52.037 -0.292 0.000 0.850 63 A CB 1.066 19.859 19.000 -0.344 0.000 1.118 63 A HN 0.665 8.358 8.150 -0.761 0.000 0.523 64 H N 5.159 124.329 119.070 0.167 0.000 2.459 64 H HA 0.391 5.261 4.556 0.254 -0.162 0.332 64 H C -1.039 174.516 175.328 0.377 0.000 1.094 64 H CA -1.458 54.724 56.048 0.223 0.000 1.224 64 H CB 1.114 30.902 29.762 0.044 0.000 1.449 64 H HN 0.910 9.366 8.280 0.460 0.100 0.484 65 Y N 0.979 121.491 120.300 0.353 0.000 2.429 65 Y HA 0.547 5.237 4.550 0.234 0.000 0.342 65 Y C -1.314 174.608 175.900 0.037 0.000 1.004 65 Y CA -2.627 55.594 58.100 0.202 0.000 1.075 65 Y CB 2.297 40.848 38.460 0.152 0.000 1.214 65 Y HN -0.089 8.456 8.280 0.442 0.000 0.455 66 R N 3.531 124.002 120.500 -0.049 0.000 2.490 66 R HA 0.430 4.822 4.340 -0.318 -0.243 0.280 66 R C -1.062 175.027 176.300 -0.353 0.000 1.077 66 R CA -0.628 55.340 56.100 -0.221 0.000 1.065 66 R CB 0.801 31.051 30.300 -0.082 0.000 1.003 66 R HN 0.172 8.538 8.270 0.159 0.000 0.470 67 A N 2.921 125.500 122.820 -0.402 0.000 2.452 67 A HA 0.365 4.182 4.320 -0.839 0.000 0.285 67 A C 0.129 177.619 177.584 -0.158 0.000 1.209 67 A CA -2.299 49.480 52.037 -0.430 0.000 0.940 67 A CB 2.544 21.385 19.000 -0.265 0.000 1.440 67 A HN -0.297 7.655 8.150 -0.330 0.000 0.480 68 E N -1.628 118.641 120.200 0.114 0.000 2.171 68 E HA -0.319 4.191 4.350 0.265 0.000 0.197 68 E C 1.350 177.996 176.600 0.077 0.000 0.997 68 E CA 2.408 58.936 56.400 0.213 0.000 0.810 68 E CB -0.289 29.574 29.700 0.271 0.000 0.738 68 E HN 0.384 8.897 8.360 0.255 0.000 0.467 69 R N -2.583 117.930 120.500 0.022 0.000 2.173 69 R HA -0.012 4.334 4.340 0.009 0.000 0.208 69 R C 0.441 176.716 176.300 -0.041 0.000 1.035 69 R CA 0.320 56.415 56.100 -0.008 0.000 1.004 69 R CB 0.260 30.548 30.300 -0.019 0.000 0.917 69 R HN 0.237 8.485 8.270 0.012 0.029 0.462 70 G N -1.055 107.699 108.800 -0.078 0.000 2.259 70 G HA2 -0.305 3.636 3.960 -0.100 0.000 0.217 70 G HA3 -0.305 3.606 3.960 -0.082 0.000 0.217 70 G C -0.819 173.981 174.900 -0.166 0.000 1.001 70 G CA -0.331 44.706 45.100 -0.105 0.000 0.627 70 G HN -0.407 7.699 8.290 -0.092 0.130 0.501 71 D N 1.393 121.698 120.400 -0.158 0.000 2.370 71 D HA -0.072 4.460 4.640 -0.180 0.000 0.235 71 D C -0.193 175.955 176.300 -0.253 0.000 1.228 71 D CA 0.836 54.727 54.000 -0.182 0.000 0.884 71 D CB 0.405 41.123 40.800 -0.137 0.000 1.201 71 D HN -0.238 7.982 8.370 -0.123 0.077 0.456 72 L N -0.912 120.164 121.223 -0.246 0.000 2.292 72 L HA -0.072 4.217 4.340 -0.298 -0.128 0.284 72 L C 0.030 176.799 176.870 -0.167 0.000 1.065 72 L CA -0.112 54.583 54.840 -0.241 0.000 0.806 72 L CB 0.812 42.721 42.059 -0.250 0.000 1.175 72 L HN -0.023 8.079 8.230 -0.214 0.000 0.431 73 V N 3.295 123.063 119.914 -0.243 0.000 2.357 73 V HA 0.165 4.250 4.120 -0.059 0.000 0.281 73 V C -1.256 174.868 176.094 0.049 0.000 1.015 73 V CA -1.374 60.819 62.300 -0.179 0.000 0.827 73 V CB 1.380 32.932 31.823 -0.450 0.000 1.018 73 V HN 0.280 8.262 8.190 -0.346 0.000 0.432 74 A N 8.724 131.569 122.820 0.042 0.000 2.513 74 A HA -0.137 4.024 4.320 -0.569 -0.182 0.274 74 A C -0.649 176.915 177.584 -0.033 0.000 1.115 74 A CA 0.595 52.465 52.037 -0.279 0.000 0.792 74 A CB -0.902 17.827 19.000 -0.452 0.000 1.053 74 A HN 0.349 8.574 8.150 0.124 0.000 0.515 75 F N 1.623 121.599 119.950 0.043 0.000 2.377 75 F HA 0.260 5.141 4.527 0.099 -0.296 0.328 75 F C -1.292 174.490 175.800 -0.030 0.000 1.094 75 F CA -2.226 55.825 58.000 0.084 0.000 1.093 75 F CB 2.182 41.269 39.000 0.144 0.000 1.214 75 F HN -0.181 8.164 8.300 0.076 0.000 0.518 76 S N -2.417 113.329 115.700 0.076 0.000 2.885 76 S HA 0.162 4.543 4.470 -0.149 0.000 0.238 76 S C -1.286 173.347 174.600 0.056 0.000 0.766 76 S CA -0.182 57.985 58.200 -0.055 0.000 1.089 76 S CB 1.337 64.442 63.200 -0.159 0.000 1.396 76 S HN -0.094 8.345 8.310 0.215 0.000 0.509 77 S N 1.486 117.279 115.700 0.155 0.000 2.536 77 S HA 0.250 4.757 4.470 0.062 0.000 0.271 77 S C -0.398 174.249 174.600 0.079 0.000 1.134 77 S CA -1.590 56.664 58.200 0.090 0.000 0.897 77 S CB 3.098 66.335 63.200 0.061 0.000 1.094 77 S HN -0.812 7.669 8.310 0.286 0.000 0.473 78 D N 4.505 124.930 120.400 0.042 0.000 2.133 78 D HA -0.364 4.275 4.640 -0.002 0.000 0.195 78 D C 1.194 177.475 176.300 -0.032 0.000 0.997 78 D CA 3.539 57.542 54.000 0.004 0.000 0.840 78 D CB -0.345 40.461 40.800 0.010 0.000 0.947 78 D HN 0.532 8.927 8.370 0.041 0.000 0.452 79 E N -1.412 118.781 120.200 -0.012 0.000 2.209 79 E HA -0.322 4.008 4.350 -0.033 0.000 0.196 79 E C 2.235 178.811 176.600 -0.041 0.000 0.993 79 E CA 2.481 58.868 56.400 -0.021 0.000 0.819 79 E CB -1.126 28.575 29.700 0.002 0.000 0.745 79 E HN 0.461 8.820 8.360 0.006 0.005 0.477 80 E N -1.433 118.747 120.200 -0.034 0.000 2.170 80 E HA -0.172 4.155 4.350 -0.038 0.000 0.191 80 E C 1.563 177.986 176.600 -0.295 0.000 0.981 80 E CA 1.898 58.251 56.400 -0.077 0.000 0.830 80 E CB 0.221 29.955 29.700 0.057 0.000 0.775 80 E HN -0.299 7.896 8.360 0.002 0.166 0.470 81 L N -0.385 120.658 121.223 -0.299 0.000 2.005 81 L HA -0.207 3.698 4.340 -0.724 0.000 0.207 81 L C 2.228 178.840 176.870 -0.430 0.000 1.072 81 L CA 2.803 57.356 54.840 -0.479 0.000 0.744 81 L CB -1.177 40.668 42.059 -0.357 0.000 0.895 81 L HN -0.386 7.628 8.230 -0.167 0.115 0.433 82 T N -0.819 113.572 114.554 -0.271 0.000 2.822 82 T HA -0.399 3.792 4.350 -0.265 0.000 0.270 82 T C 1.725 176.303 174.700 -0.204 0.000 1.064 82 T CA 3.923 65.888 62.100 -0.225 0.000 1.131 82 T CB -0.097 68.689 68.868 -0.137 0.000 0.858 82 T HN -0.363 7.753 8.240 -0.207 0.000 0.483 83 M N -0.668 118.826 119.600 -0.176 0.000 2.248 83 M HA -0.146 4.274 4.480 -0.100 0.000 0.265 83 M C 0.969 177.277 176.300 0.013 0.000 1.079 83 M CA 2.388 57.639 55.300 -0.082 0.000 1.150 83 M CB 0.005 32.612 32.600 0.012 0.000 1.366 83 M HN -0.644 7.393 8.290 -0.195 0.136 0.433 84 A N 0.232 122.933 122.820 -0.198 0.000 1.908 84 A HA -0.366 4.024 4.320 0.117 0.000 0.218 84 A C 2.106 179.673 177.584 -0.027 0.000 1.181 84 A CA 3.045 54.980 52.037 -0.169 0.000 0.627 84 A CB -0.454 18.164 19.000 -0.637 0.000 0.818 84 A HN -0.307 7.527 8.150 -0.386 0.085 0.445 85 M N -5.168 114.208 119.600 -0.373 0.000 2.374 85 M HA -0.278 4.000 4.480 -0.337 0.000 0.264 85 M C 1.066 177.305 176.300 -0.102 0.000 1.067 85 M CA 2.989 58.089 55.300 -0.332 0.000 1.103 85 M CB -0.220 32.100 32.600 -0.467 0.000 1.402 85 M HN -0.274 7.717 8.290 -0.486 0.008 0.444 86 S N -3.009 112.634 115.700 -0.094 0.000 2.447 86 S HA -0.257 4.150 4.470 -0.106 0.000 0.233 86 S C 1.234 175.754 174.600 -0.134 0.000 1.006 86 S CA 1.618 59.733 58.200 -0.141 0.000 0.957 86 S CB 0.161 63.216 63.200 -0.241 0.000 0.773 86 S HN -0.500 7.578 8.310 -0.105 0.169 0.507 87 Y N -1.785 118.524 120.300 0.015 0.000 2.176 87 Y HA -0.195 4.390 4.550 0.058 0.000 0.291 87 Y C 0.750 176.692 175.900 0.070 0.000 1.122 87 Y CA 1.888 60.028 58.100 0.066 0.000 1.128 87 Y CB 0.541 39.077 38.460 0.125 0.000 1.005 87 Y HN -0.822 7.490 8.280 0.301 0.148 0.509 88 V N -0.756 119.314 119.914 0.260 0.000 2.521 88 V HA -0.158 4.071 4.120 0.181 0.000 0.286 88 V C -0.069 176.092 176.094 0.113 0.000 1.034 88 V CA -0.003 62.407 62.300 0.184 0.000 1.045 88 V CB 0.583 32.535 31.823 0.215 0.000 0.974 88 V HN -0.619 7.753 8.190 0.303 0.000 0.480 89 K N 5.985 126.443 120.400 0.097 0.000 2.262 89 K HA -0.056 4.303 4.320 0.064 0.000 0.200 89 K C -0.163 176.482 176.600 0.075 0.000 1.049 89 K CA 0.384 56.715 56.287 0.073 0.000 0.979 89 K CB 0.534 33.069 32.500 0.059 0.000 0.773 89 K HN 0.364 8.676 8.250 0.104 0.000 0.474 90 D N -0.471 119.978 120.400 0.081 0.000 2.440 90 D HA 0.014 4.694 4.640 0.066 0.000 0.269 90 D C -1.004 175.350 176.300 0.089 0.000 1.249 90 D CA 0.095 54.141 54.000 0.076 0.000 1.055 90 D CB 0.502 41.343 40.800 0.069 0.000 1.104 90 D HN -0.391 8.032 8.370 0.089 0.000 0.561 91 D N -3.656 116.793 120.400 0.082 0.000 2.460 91 D HA 0.024 4.733 4.640 0.114 0.000 0.229 91 D C -1.658 174.689 176.300 0.079 0.000 1.170 91 D CA 0.318 54.373 54.000 0.092 0.000 0.827 91 D CB -0.054 40.795 40.800 0.083 0.000 0.973 91 D HN 0.086 8.497 8.370 0.067 0.000 0.496 92 I N -1.624 118.998 120.570 0.087 0.000 2.410 92 I HA 0.491 4.914 4.170 0.054 -0.221 0.286 92 I C -1.819 174.393 176.117 0.157 0.000 1.009 92 I CA -1.491 59.858 61.300 0.082 0.000 1.111 92 I CB 2.069 40.103 38.000 0.056 0.000 1.262 92 I HN -0.696 7.473 8.210 0.095 0.098 0.443 93 F N 9.571 129.485 119.950 -0.059 0.000 2.334 93 F HA 0.372 4.888 4.527 -0.018 0.000 0.367 93 F C -2.157 173.628 175.800 -0.024 0.000 1.115 93 F CA -2.344 55.623 58.000 -0.055 0.000 1.116 93 F CB 1.854 40.779 39.000 -0.126 0.000 1.230 93 F HN 0.377 8.761 8.300 0.140 0.000 0.484 94 R N 8.155 128.493 120.500 -0.271 0.000 2.404 94 R HA 0.611 5.031 4.340 -0.194 -0.196 0.291 94 R C -0.474 175.573 176.300 -0.422 0.000 1.025 94 R CA -1.001 54.964 56.100 -0.225 0.000 0.991 94 R CB 1.415 31.749 30.300 0.057 0.000 1.053 94 R HN 0.203 8.437 8.270 -0.059 0.000 0.479 95 I N -5.405 115.032 120.570 -0.222 0.000 2.913 95 I HA 0.377 4.608 4.170 0.101 0.000 0.302 95 I C -2.645 173.539 176.117 0.111 0.000 1.246 95 I CA -1.471 59.812 61.300 -0.028 0.000 1.010 95 I CB 3.933 41.900 38.000 -0.055 0.000 1.259 95 I HN 0.241 8.370 8.210 -0.134 0.000 0.434 96 Y N 1.315 121.720 120.300 0.175 0.000 2.385 96 Y HA 0.227 4.886 4.550 0.182 0.000 0.341 96 Y C -0.673 175.324 175.900 0.161 0.000 0.965 96 Y CA -1.462 56.731 58.100 0.156 0.000 1.180 96 Y CB 0.524 39.036 38.460 0.087 0.000 1.139 96 Y HN 0.624 9.265 8.280 0.602 0.000 0.502 97 I N 4.092 124.740 120.570 0.130 0.000 2.395 97 I HA 0.042 4.333 4.170 0.202 0.000 0.289 97 I C -1.046 175.110 176.117 0.066 0.000 1.023 97 I CA -1.705 59.626 61.300 0.052 0.000 1.350 97 I CB -0.311 37.495 38.000 -0.323 0.000 1.409 97 I HN 0.622 8.740 8.210 0.022 0.104 0.507 98 K N 4.403 124.918 120.400 0.190 0.000 2.535 98 K HA 0.441 4.793 4.320 0.052 0.000 0.250 98 K C -1.577 175.138 176.600 0.192 0.000 0.948 98 K CA -1.172 55.204 56.287 0.148 0.000 0.796 98 K CB 4.197 36.792 32.500 0.158 0.000 1.216 98 K HN -0.169 8.266 8.250 0.309 0.000 0.432 99 E N 4.248 124.514 120.200 0.109 0.000 2.316 99 E HA 0.037 4.532 4.350 0.242 0.000 0.275 99 E C -0.273 176.392 176.600 0.109 0.000 1.029 99 E CA -0.713 55.767 56.400 0.134 0.000 0.871 99 E CB 0.157 29.894 29.700 0.063 0.000 1.022 99 E HN 0.415 8.804 8.360 0.048 0.000 0.418 100 K N 0.000 120.468 120.400 0.114 0.000 2.780 100 K HA 0.000 4.359 4.320 0.064 0.000 0.191 100 K CA 0.000 56.327 56.287 0.067 0.000 0.838 100 K CB 0.000 32.526 32.500 0.043 0.000 1.064 100 K HN 0.000 8.226 8.250 0.154 0.116 0.543