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 2ktr_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLTVKAYLLG KEEAAREIRR FSFCFSPEPE AEAAAGPGPS ERLLSRVAVL DATA SEQUENCE FPALRPGGFQ AHYRAERGDL VAFSSDEELT MAMSYVKDDI FRIYIKEK 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 3 S HA 0.000 4.550 4.470 0.133 0.000 0.327 3 S C 0.000 174.711 174.600 0.186 0.000 1.055 3 S CA 0.000 58.282 58.200 0.137 0.000 1.107 3 S CB 0.000 63.249 63.200 0.081 0.000 0.593 4 L N 1.369 122.703 121.223 0.185 0.000 2.528 4 L HA 0.250 4.766 4.340 0.133 -0.097 0.267 4 L C -0.634 176.284 176.870 0.080 0.000 0.961 4 L CA -0.138 54.797 54.840 0.158 0.000 0.866 4 L CB 3.370 45.537 42.059 0.181 0.000 1.248 4 L HN 0.971 9.210 8.230 0.189 0.105 0.404 5 T N 5.962 120.522 114.554 0.009 0.000 2.794 5 T HA 0.197 4.631 4.350 -0.171 -0.187 0.296 5 T C -0.214 174.376 174.700 -0.184 0.000 0.949 5 T CA -0.245 61.790 62.100 -0.109 0.000 1.101 5 T CB 0.224 69.054 68.868 -0.064 0.000 0.905 5 T HN 0.146 8.408 8.240 0.036 0.000 0.516 6 V N 7.953 127.581 119.914 -0.476 0.000 2.347 6 V HA 0.252 4.428 4.120 -0.147 -0.145 0.280 6 V C -1.107 174.779 176.094 -0.347 0.000 1.021 6 V CA -0.578 61.475 62.300 -0.411 0.000 0.847 6 V CB 0.605 32.080 31.823 -0.581 0.000 0.990 6 V HN 0.107 7.823 8.190 -0.791 0.000 0.444 7 K N 7.304 127.567 120.400 -0.229 0.000 2.227 7 K HA 0.277 4.454 4.320 -0.238 0.000 0.280 7 K C -1.337 175.065 176.600 -0.330 0.000 1.041 7 K CA -0.978 55.144 56.287 -0.275 0.000 0.905 7 K CB 1.141 33.471 32.500 -0.284 0.000 1.068 7 K HN 0.326 8.366 8.250 -0.184 0.100 0.470 8 A N 3.572 126.223 122.820 -0.282 0.000 2.337 8 A HA 0.634 4.999 4.320 -0.178 -0.151 0.329 8 A C -1.824 175.495 177.584 -0.441 0.000 1.146 8 A CA -1.876 50.046 52.037 -0.191 0.000 0.800 8 A CB 3.355 22.473 19.000 0.197 0.000 1.220 8 A HN -0.079 7.954 8.150 -0.196 0.000 0.472 9 Y N -0.098 120.080 120.300 -0.204 0.000 2.326 9 Y HA 0.242 4.721 4.550 -0.119 0.000 0.331 9 Y C -0.906 174.816 175.900 -0.297 0.000 0.962 9 Y CA -1.319 56.639 58.100 -0.238 0.000 1.167 9 Y CB 2.134 40.359 38.460 -0.393 0.000 1.148 9 Y HN -0.098 8.112 8.280 -0.117 0.000 0.463 10 L N 2.931 124.044 121.223 -0.183 0.000 2.331 10 L HA 0.199 4.421 4.340 -0.399 -0.121 0.278 10 L C -1.282 175.554 176.870 -0.057 0.000 1.106 10 L CA -0.361 54.325 54.840 -0.258 0.000 0.824 10 L CB 1.531 43.452 42.059 -0.230 0.000 1.142 10 L HN -0.044 8.149 8.230 -0.061 0.000 0.443 11 L N 2.677 123.872 121.223 -0.046 0.000 2.356 11 L HA 0.580 5.102 4.340 0.015 -0.172 0.277 11 L C -0.065 176.801 176.870 -0.007 0.000 0.996 11 L CA -1.637 53.204 54.840 0.002 0.000 0.822 11 L CB 1.573 43.650 42.059 0.029 0.000 1.256 11 L HN -0.399 7.780 8.230 -0.085 0.000 0.413 12 G N 2.423 111.224 108.800 0.001 0.000 3.311 12 G HA2 0.035 3.994 3.960 -0.000 0.000 0.169 12 G HA3 0.035 3.998 3.960 0.005 0.000 0.169 12 G C -1.184 173.715 174.900 -0.002 0.000 1.852 12 G CA 0.526 45.627 45.100 0.001 0.000 1.010 12 G HN -0.250 8.044 8.290 0.007 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 -0.008 0.000 0.200 13 K C 0.790 177.384 176.600 -0.010 0.000 1.052 13 K CA 1.310 57.594 56.287 -0.006 0.000 0.980 13 K CB 0.252 32.750 32.500 -0.003 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 -0.006 0.000 2.394 14 E HA 0.048 4.390 4.350 -0.013 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 -0.002 0.000 0.456 15 E N -5.173 115.022 120.200 -0.009 0.000 2.539 15 E HA -0.396 3.954 4.350 0.001 0.000 0.253 15 E C -1.593 175.014 176.600 0.012 0.000 1.145 15 E CA 0.761 57.159 56.400 -0.003 0.000 0.738 15 E CB -2.227 27.462 29.700 -0.019 0.000 1.308 15 E HN 0.017 8.269 8.360 -0.010 0.102 0.409 16 A N -1.511 121.316 122.820 0.012 0.000 2.301 16 A HA 0.214 4.544 4.320 0.016 0.000 0.312 16 A C -0.615 176.987 177.584 0.030 0.000 1.182 16 A CA -0.777 51.271 52.037 0.018 0.000 0.826 16 A CB 1.382 20.390 19.000 0.013 0.000 1.134 16 A HN -0.386 7.744 8.150 0.008 0.024 0.501 17 A N 3.994 126.838 122.820 0.040 0.000 2.524 17 A HA -0.131 4.456 4.320 0.077 -0.221 0.271 17 A C 0.099 177.720 177.584 0.063 0.000 1.097 17 A CA 0.785 52.863 52.037 0.069 0.000 0.791 17 A CB -0.669 18.389 19.000 0.096 0.000 1.028 17 A HN 0.465 8.634 8.150 0.032 0.000 0.518 18 R N 2.693 123.229 120.500 0.060 0.000 2.064 18 R HA -0.189 4.181 4.340 0.050 0.000 0.221 18 R C -0.742 175.615 176.300 0.096 0.000 1.136 18 R CA 1.418 57.556 56.100 0.062 0.000 0.980 18 R CB 0.812 31.141 30.300 0.048 0.000 0.876 18 R HN 0.044 8.229 8.270 0.050 0.115 0.437 19 E N -4.203 116.092 120.200 0.158 0.000 2.356 19 E HA 0.098 4.527 4.350 0.131 0.000 0.275 19 E C -2.031 174.755 176.600 0.310 0.000 0.904 19 E CA -1.066 55.469 56.400 0.225 0.000 0.757 19 E CB 2.300 32.177 29.700 0.295 0.000 1.232 19 E HN -0.297 8.149 8.360 0.144 0.000 0.442 20 I N 1.777 122.443 120.570 0.160 0.000 2.466 20 I HA 0.492 4.750 4.170 0.147 0.000 0.289 20 I C -0.189 175.913 176.117 -0.025 0.000 1.026 20 I CA -1.692 59.658 61.300 0.083 0.000 1.078 20 I CB 1.187 39.192 38.000 0.008 0.000 1.249 20 I HN 0.302 8.563 8.210 0.085 0.000 0.429 21 R N 8.354 128.830 120.500 -0.039 0.000 2.680 21 R HA 0.328 4.600 4.340 -0.115 0.000 0.269 21 R C -2.603 173.669 176.300 -0.048 0.000 1.026 21 R CA -1.198 54.822 56.100 -0.134 0.000 0.889 21 R CB 3.988 34.051 30.300 -0.394 0.000 1.241 21 R HN 0.353 8.676 8.270 0.089 0.000 0.463 22 R N 1.891 122.376 120.500 -0.025 0.000 2.808 22 R HA 0.893 5.388 4.340 -0.015 -0.165 0.272 22 R C -1.124 175.240 176.300 0.107 0.000 0.995 22 R CA -1.431 54.662 56.100 -0.012 0.000 0.917 22 R CB 3.024 33.274 30.300 -0.083 0.000 1.217 22 R HN 0.170 8.419 8.270 -0.036 0.000 0.471 23 F N -1.268 118.698 119.950 0.027 0.000 2.619 23 F HA 0.432 4.979 4.527 0.034 0.000 0.308 23 F C -1.949 173.916 175.800 0.109 0.000 1.097 23 F CA -2.112 55.923 58.000 0.058 0.000 0.953 23 F CB 2.806 41.849 39.000 0.071 0.000 1.287 23 F HN -0.019 8.042 8.300 -0.400 0.000 0.446 24 S N 2.552 118.399 115.700 0.244 0.000 2.505 24 S HA 0.026 4.539 4.470 0.072 0.000 0.276 24 S C -1.269 173.550 174.600 0.365 0.000 1.274 24 S CA -0.108 58.200 58.200 0.182 0.000 1.053 24 S CB 0.238 63.517 63.200 0.131 0.000 0.919 24 S HN 0.219 8.696 8.310 0.278 0.000 0.490 25 F N 6.216 126.230 119.950 0.106 0.000 2.575 25 F HA 0.279 4.973 4.527 0.279 0.000 0.330 25 F C -1.197 174.672 175.800 0.115 0.000 1.056 25 F CA -0.969 57.139 58.000 0.180 0.000 0.964 25 F CB 3.385 42.484 39.000 0.166 0.000 1.258 25 F HN 0.245 8.575 8.300 0.233 0.109 0.484 26 C N 4.493 123.377 119.300 -0.693 0.000 2.365 26 C HA 0.175 4.575 4.460 -0.099 0.000 0.351 26 C C -0.501 174.376 174.990 -0.188 0.000 1.240 26 C CA -0.008 58.795 59.018 -0.359 0.000 2.062 26 C CB 1.717 29.228 27.740 -0.381 0.000 2.387 26 C HN 0.496 7.664 8.230 -1.770 0.000 0.537 27 F N 4.723 124.629 119.950 -0.073 0.000 2.546 27 F HA -0.166 4.412 4.527 0.084 0.000 0.298 27 F C -0.082 175.713 175.800 -0.009 0.000 1.120 27 F CA 1.953 59.959 58.000 0.009 0.000 1.456 27 F CB 0.303 39.306 39.000 0.004 0.000 1.088 27 F HN 0.406 8.827 8.300 0.203 0.000 0.572 28 S N -0.716 115.035 115.700 0.086 0.000 2.572 28 S HA -0.002 4.536 4.470 0.114 0.000 0.267 28 S C -0.717 173.889 174.600 0.009 0.000 1.361 28 S CA -0.295 57.932 58.200 0.044 0.000 1.009 28 S CB -0.065 63.123 63.200 -0.019 0.000 0.888 28 S HN -0.511 7.752 8.310 0.024 0.062 0.553 29 P HA -0.031 4.397 4.420 0.013 0.000 0.215 29 P C -0.890 176.436 177.300 0.044 0.000 1.157 29 P CA 1.350 64.464 63.100 0.024 0.000 0.859 29 P CB 0.682 32.394 31.700 0.021 0.000 0.786 30 E N -3.468 116.747 120.200 0.025 0.000 2.390 30 E HA 0.166 4.558 4.350 0.069 0.000 0.277 30 E C -1.636 174.964 176.600 -0.001 0.000 0.939 30 E CA -2.617 53.803 56.400 0.033 0.000 0.769 30 E CB 1.424 31.145 29.700 0.035 0.000 1.251 30 E HN -0.626 7.741 8.360 0.012 0.000 0.450 31 P HA -0.046 4.345 4.420 -0.049 0.000 0.215 31 P C -0.769 176.527 177.300 -0.006 0.000 1.157 31 P CA 1.433 64.522 63.100 -0.019 0.000 0.859 31 P CB 0.590 32.288 31.700 -0.003 0.000 0.786 32 E N -2.046 118.158 120.200 0.006 0.000 2.281 32 E HA 0.099 4.450 4.350 0.002 0.000 0.262 32 E C -1.103 175.503 176.600 0.009 0.000 0.933 32 E CA -1.397 55.007 56.400 0.006 0.000 0.809 32 E CB 1.649 31.354 29.700 0.009 0.000 1.242 32 E HN -0.540 7.829 8.360 0.015 0.000 0.418 33 A N 1.343 124.167 122.820 0.007 0.000 2.074 33 A HA 0.296 4.622 4.320 0.009 0.000 0.200 33 A C 0.509 178.098 177.584 0.008 0.000 1.335 33 A CA 0.775 52.816 52.037 0.008 0.000 0.922 33 A CB 0.965 19.968 19.000 0.006 0.000 0.972 33 A HN 0.102 8.255 8.150 0.005 0.000 0.475 34 E N -0.527 119.677 120.200 0.007 0.000 2.099 34 E HA -0.070 4.283 4.350 0.006 0.000 0.191 34 E C 0.798 177.402 176.600 0.007 0.000 0.962 34 E CA 1.051 57.455 56.400 0.006 0.000 0.826 34 E CB 0.375 30.078 29.700 0.005 0.000 0.788 34 E HN 0.210 8.574 8.360 0.006 0.000 0.461 35 A N 0.333 123.158 122.820 0.008 0.000 1.908 35 A HA -0.129 4.195 4.320 0.008 0.000 0.218 35 A C 0.142 177.733 177.584 0.012 0.000 1.181 35 A CA 0.948 52.991 52.037 0.009 0.000 0.627 35 A CB -0.239 18.767 19.000 0.010 0.000 0.818 35 A HN -0.425 7.729 8.150 0.007 0.000 0.445 36 A N -2.282 120.547 122.820 0.014 0.000 2.553 36 A HA -0.222 4.110 4.320 0.020 0.000 0.258 36 A C -0.716 176.876 177.584 0.014 0.000 1.069 36 A CA 0.524 52.572 52.037 0.017 0.000 0.767 36 A CB 0.052 19.064 19.000 0.020 0.000 0.997 36 A HN -0.350 7.808 8.150 0.013 0.000 0.512 37 A N 4.411 127.240 122.820 0.014 0.000 3.106 37 A HA 0.182 4.508 4.320 0.010 0.000 0.306 37 A C -0.551 177.040 177.584 0.011 0.000 1.192 37 A CA -0.524 51.520 52.037 0.011 0.000 0.994 37 A CB -0.447 18.558 19.000 0.009 0.000 1.107 37 A HN 0.499 8.658 8.150 0.016 0.000 0.585 38 G N 0.667 109.475 108.800 0.013 0.000 2.475 38 G HA2 -0.183 3.785 3.960 0.012 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 0.018 0.000 2.226 38 G CA -0.167 44.941 45.100 0.013 0.000 1.626 38 G HN 0.189 8.416 8.290 0.015 0.071 0.534 39 P HA 0.069 4.506 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 -3.441 105.393 108.800 0.057 0.000 4.262 40 G HA2 -0.053 3.951 3.960 0.073 0.000 0.140 40 G HA3 -0.053 3.951 3.960 0.073 0.000 0.140 40 G C -1.299 173.678 174.900 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 -0.048 4.571 4.420 0.332 0.000 0.215 41 P C 1.036 178.390 177.300 0.090 0.000 1.157 41 P CA 2.451 65.642 63.100 0.152 0.000 0.859 41 P CB 0.266 31.994 31.700 0.046 0.000 0.786 42 S N -1.345 114.411 115.700 0.093 0.000 2.351 42 S HA -0.307 4.305 4.470 0.237 0.000 0.220 42 S C 1.921 176.591 174.600 0.117 0.000 1.035 42 S CA 3.334 61.626 58.200 0.154 0.000 1.031 42 S CB -0.422 62.870 63.200 0.152 0.000 0.928 42 S HN -0.036 8.317 8.310 0.072 0.000 0.433 43 E N 0.132 120.380 120.200 0.080 0.000 2.209 43 E HA -0.273 4.100 4.350 0.038 0.000 0.196 43 E C 2.292 178.939 176.600 0.077 0.000 0.993 43 E CA 2.941 59.376 56.400 0.060 0.000 0.819 43 E CB -0.317 29.411 29.700 0.046 0.000 0.745 43 E HN 0.421 8.827 8.360 0.075 0.000 0.477 44 R N -1.829 118.738 120.500 0.112 0.000 2.057 44 R HA -0.193 4.206 4.340 0.099 0.000 0.229 44 R C 2.549 178.897 176.300 0.080 0.000 1.136 44 R CA 2.222 58.404 56.100 0.136 0.000 0.952 44 R CB -0.077 30.395 30.300 0.287 0.000 0.848 44 R HN -0.654 7.561 8.270 0.125 0.130 0.430 45 L N 0.710 121.988 121.223 0.093 0.000 2.017 45 L HA -0.216 4.084 4.340 -0.067 0.000 0.208 45 L C 1.593 178.537 176.870 0.123 0.000 1.073 45 L CA 3.089 57.982 54.840 0.088 0.000 0.745 45 L CB -0.383 41.813 42.059 0.228 0.000 0.894 45 L HN 0.220 8.408 8.230 0.110 0.108 0.432 46 L N -3.828 117.502 121.223 0.178 0.000 2.261 46 L HA -0.391 4.221 4.340 0.455 0.000 0.216 46 L C 2.609 179.629 176.870 0.249 0.000 1.114 46 L CA 2.955 57.948 54.840 0.255 0.000 0.777 46 L CB -0.969 41.118 42.059 0.046 0.000 0.910 46 L HN 0.260 8.586 8.230 0.160 0.000 0.440 47 S N -2.046 113.716 115.700 0.103 0.000 2.371 47 S HA -0.240 4.285 4.470 0.091 0.000 0.224 47 S C 1.887 176.482 174.600 -0.008 0.000 1.029 47 S CA 3.740 61.973 58.200 0.055 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 0.074 0.168 0.466 48 R N 0.955 121.379 120.500 -0.125 0.000 2.062 48 R HA -0.198 4.028 4.340 -0.190 0.000 0.231 48 R C 2.397 178.632 176.300 -0.107 0.000 1.136 48 R CA 2.049 58.001 56.100 -0.248 0.000 0.948 48 R CB -0.766 29.084 30.300 -0.750 0.000 0.845 48 R HN -0.788 7.308 8.270 -0.154 0.082 0.430 49 V N -0.701 119.222 119.914 0.014 0.000 2.439 49 V HA -0.420 3.881 4.120 0.303 0.000 0.253 49 V C 1.961 178.063 176.094 0.013 0.000 1.074 49 V CA 3.740 66.134 62.300 0.157 0.000 1.076 49 V CB -1.456 30.482 31.823 0.192 0.000 0.664 49 V HN 0.022 8.219 8.190 0.012 0.000 0.461 50 A N -0.615 122.188 122.820 -0.028 0.000 1.855 50 A HA -0.242 3.960 4.320 -0.195 0.000 0.215 50 A C 1.423 178.984 177.584 -0.039 0.000 1.191 50 A CA 2.925 54.931 52.037 -0.052 0.000 0.613 50 A CB -0.492 18.562 19.000 0.090 0.000 0.829 50 A HN -0.721 7.345 8.150 0.063 0.121 0.442 51 V N -2.291 117.598 119.914 -0.041 0.000 2.809 51 V HA -0.276 3.817 4.120 -0.044 0.000 0.256 51 V C 1.192 177.219 176.094 -0.111 0.000 1.080 51 V CA 2.632 64.895 62.300 -0.060 0.000 1.102 51 V CB -0.291 31.498 31.823 -0.057 0.000 0.705 51 V HN -0.828 7.343 8.190 -0.032 0.000 0.475 52 L N -2.657 118.470 121.223 -0.160 0.000 2.249 52 L HA -0.096 4.071 4.340 -0.289 0.000 0.207 52 L C 0.708 177.251 176.870 -0.546 0.000 1.090 52 L CA 1.990 56.620 54.840 -0.350 0.000 0.802 52 L CB 0.812 42.627 42.059 -0.407 0.000 0.947 52 L HN -0.238 7.793 8.230 -0.112 0.132 0.453 53 F N -3.279 116.592 119.950 -0.132 0.000 2.389 53 F HA 0.387 4.852 4.527 -0.103 0.000 0.327 53 F C -1.563 174.152 175.800 -0.142 0.000 1.204 53 F CA -2.954 54.959 58.000 -0.146 0.000 1.209 53 F CB -0.360 38.513 39.000 -0.212 0.000 1.460 53 F HN -0.267 7.821 8.300 -0.037 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 0.016 0.000 1.167 54 P CA 0.448 63.547 63.100 -0.002 0.000 0.763 54 P CB 0.050 31.738 31.700 -0.021 0.000 0.835 55 A N -2.328 120.517 122.820 0.041 0.000 2.076 55 A HA -0.128 4.208 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 0.065 0.000 0.801 55 A HN 0.102 8.222 8.150 0.070 0.071 0.455 56 L N -7.474 113.757 121.223 0.014 0.000 2.216 56 L HA 0.444 4.795 4.340 0.018 0.000 0.260 56 L C -0.884 175.997 176.870 0.017 0.000 1.036 56 L CA -2.450 52.395 54.840 0.008 0.000 0.914 56 L CB 1.377 43.429 42.059 -0.012 0.000 1.501 56 L HN -0.921 7.278 8.230 0.015 0.041 0.485 57 R N -1.055 119.473 120.500 0.047 0.000 2.811 57 R HA -0.022 4.350 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 0.072 0.000 1.142 57 R CB -0.845 29.511 30.300 0.094 0.000 1.027 57 R HN 0.265 8.568 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 0.120 0.000 0.859 58 P CB 0.555 32.302 31.700 0.078 0.000 0.786 59 G N -4.892 104.031 108.800 0.207 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 0.071 175.033 174.900 0.102 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 4.328 3.960 0.104 0.000 0.287 60 G C -2.498 172.524 174.900 0.203 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 0.254 0.057 0.623 61 F N -2.077 117.855 119.950 -0.030 0.000 2.645 61 F HA 0.610 5.271 4.527 -0.020 -0.145 0.310 61 F C -2.702 173.046 175.800 -0.086 0.000 1.102 61 F CA -2.122 55.855 58.000 -0.038 0.000 0.952 61 F CB 3.048 42.028 39.000 -0.033 0.000 1.326 61 F HN -0.919 7.244 8.300 -0.113 0.070 0.456 62 Q N 0.044 119.776 119.800 -0.114 0.000 2.321 62 Q HA 0.353 4.320 4.340 -0.623 0.000 0.270 62 Q C -2.207 173.614 176.000 -0.299 0.000 1.032 62 Q CA -1.443 54.135 55.803 -0.375 0.000 0.784 62 Q CB 4.372 32.909 28.738 -0.335 0.000 1.264 62 Q HN 0.637 9.003 8.270 0.160 0.000 0.448 63 A N 5.237 127.750 122.820 -0.512 0.000 2.309 63 A HA 0.207 4.728 4.320 0.091 -0.146 0.290 63 A C -1.363 176.024 177.584 -0.329 0.000 1.206 63 A CA -1.001 50.861 52.037 -0.291 0.000 0.850 63 A CB 1.066 19.860 19.000 -0.342 0.000 1.118 63 A HN 0.665 8.359 8.150 -0.760 0.000 0.523 64 H N 5.159 124.330 119.070 0.169 0.000 2.459 64 H HA 0.391 5.262 4.556 0.255 -0.162 0.332 64 H C -1.039 174.517 175.328 0.379 0.000 1.094 64 H CA -1.458 54.724 56.048 0.225 0.000 1.224 64 H CB 1.114 30.903 29.762 0.045 0.000 1.449 64 H HN 0.910 9.367 8.280 0.462 0.100 0.484 65 Y N 0.979 121.492 120.300 0.355 0.000 2.429 65 Y HA 0.547 5.239 4.550 0.236 0.000 0.342 65 Y C -1.314 174.609 175.900 0.039 0.000 1.004 65 Y CA -2.627 55.595 58.100 0.204 0.000 1.075 65 Y CB 2.297 40.849 38.460 0.154 0.000 1.214 65 Y HN -0.089 8.457 8.280 0.444 0.000 0.455 66 R N 3.531 124.003 120.500 -0.047 0.000 2.490 66 R HA 0.430 4.823 4.340 -0.316 -0.243 0.280 66 R C -1.062 175.028 176.300 -0.351 0.000 1.077 66 R CA -0.628 55.341 56.100 -0.219 0.000 1.065 66 R CB 0.801 31.052 30.300 -0.080 0.000 1.003 66 R HN 0.172 8.539 8.270 0.162 0.000 0.470 67 A N 2.921 125.501 122.820 -0.400 0.000 2.452 67 A HA 0.365 4.183 4.320 -0.837 0.000 0.285 67 A C 0.129 177.619 177.584 -0.156 0.000 1.209 67 A CA -2.299 49.480 52.037 -0.429 0.000 0.940 67 A CB 2.544 21.386 19.000 -0.263 0.000 1.440 67 A HN -0.297 7.656 8.150 -0.328 0.000 0.480 68 E N -1.628 118.642 120.200 0.116 0.000 2.171 68 E HA -0.319 4.191 4.350 0.267 0.000 0.197 68 E C 1.350 177.997 176.600 0.078 0.000 0.997 68 E CA 2.408 58.937 56.400 0.215 0.000 0.810 68 E CB -0.289 29.574 29.700 0.272 0.000 0.738 68 E HN 0.384 8.898 8.360 0.256 0.000 0.467 69 R N -2.583 117.930 120.500 0.023 0.000 2.173 69 R HA -0.012 4.334 4.340 0.010 0.000 0.208 69 R C 0.441 176.717 176.300 -0.040 0.000 1.035 69 R CA 0.320 56.415 56.100 -0.007 0.000 1.004 69 R CB 0.260 30.549 30.300 -0.018 0.000 0.917 69 R HN 0.237 8.485 8.270 0.013 0.029 0.462 70 G N -1.055 107.699 108.800 -0.076 0.000 2.259 70 G HA2 -0.305 3.636 3.960 -0.098 0.000 0.217 70 G HA3 -0.305 3.607 3.960 -0.081 0.000 0.217 70 G C -0.819 173.982 174.900 -0.165 0.000 1.001 70 G CA -0.331 44.707 45.100 -0.104 0.000 0.627 70 G HN -0.407 7.699 8.290 -0.090 0.130 0.501 71 D N 1.393 121.699 120.400 -0.157 0.000 2.370 71 D HA -0.072 4.460 4.640 -0.179 0.000 0.235 71 D C -0.193 175.956 176.300 -0.252 0.000 1.228 71 D CA 0.836 54.727 54.000 -0.181 0.000 0.884 71 D CB 0.405 41.123 40.800 -0.137 0.000 1.201 71 D HN -0.238 7.983 8.370 -0.122 0.077 0.456 72 L N -0.912 120.164 121.223 -0.244 0.000 2.292 72 L HA -0.072 4.218 4.340 -0.296 -0.128 0.284 72 L C 0.030 176.800 176.870 -0.166 0.000 1.065 72 L CA -0.112 54.584 54.840 -0.239 0.000 0.806 72 L CB 0.812 42.722 42.059 -0.249 0.000 1.175 72 L HN -0.023 8.080 8.230 -0.213 0.000 0.431 73 V N 3.295 123.064 119.914 -0.242 0.000 2.357 73 V HA 0.165 4.251 4.120 -0.058 0.000 0.281 73 V C -1.256 174.869 176.094 0.051 0.000 1.015 73 V CA -1.374 60.820 62.300 -0.178 0.000 0.827 73 V CB 1.380 32.933 31.823 -0.449 0.000 1.018 73 V HN 0.280 8.263 8.190 -0.344 0.000 0.432 74 A N 8.724 131.570 122.820 0.043 0.000 2.513 74 A HA -0.137 4.025 4.320 -0.568 -0.182 0.274 74 A C -0.649 176.916 177.584 -0.032 0.000 1.115 74 A CA 0.595 52.465 52.037 -0.278 0.000 0.792 74 A CB -0.902 17.827 19.000 -0.451 0.000 1.053 74 A HN 0.349 8.574 8.150 0.125 0.000 0.515 75 F N 1.624 121.601 119.950 0.045 0.000 2.377 75 F HA 0.260 5.142 4.527 0.100 -0.296 0.328 75 F C -1.291 174.492 175.800 -0.028 0.000 1.094 75 F CA -2.226 55.826 58.000 0.085 0.000 1.093 75 F CB 2.182 41.269 39.000 0.146 0.000 1.214 75 F HN -0.181 8.165 8.300 0.078 0.000 0.518 76 S N -2.345 113.401 115.700 0.077 0.000 2.885 76 S HA 0.162 4.544 4.470 -0.148 0.000 0.238 76 S C -1.297 173.337 174.600 0.057 0.000 0.766 76 S CA -0.173 57.995 58.200 -0.054 0.000 1.089 76 S CB 1.334 64.439 63.200 -0.158 0.000 1.396 76 S HN -0.089 8.350 8.310 0.216 0.000 0.509 77 S N 1.492 117.286 115.700 0.156 0.000 2.536 77 S HA 0.250 4.757 4.470 0.063 0.000 0.271 77 S C -0.400 174.248 174.600 0.080 0.000 1.134 77 S CA -1.588 56.667 58.200 0.090 0.000 0.897 77 S CB 3.096 66.333 63.200 0.062 0.000 1.094 77 S HN -0.812 7.670 8.310 0.287 0.000 0.473 78 D N 4.500 124.925 120.400 0.043 0.000 2.133 78 D HA -0.364 4.275 4.640 -0.001 0.000 0.195 78 D C 1.194 177.475 176.300 -0.031 0.000 0.997 78 D CA 3.538 57.541 54.000 0.005 0.000 0.840 78 D CB -0.344 40.462 40.800 0.011 0.000 0.947 78 D HN 0.532 8.926 8.370 0.041 0.000 0.452 79 E N -1.413 118.780 120.200 -0.011 0.000 2.209 79 E HA -0.322 4.008 4.350 -0.032 0.000 0.196 79 E C 2.235 178.812 176.600 -0.040 0.000 0.993 79 E CA 2.481 58.869 56.400 -0.020 0.000 0.819 79 E CB -1.127 28.575 29.700 0.003 0.000 0.745 79 E HN 0.461 8.820 8.360 0.007 0.005 0.477 80 E N -1.433 118.747 120.200 -0.032 0.000 2.170 80 E HA -0.172 4.156 4.350 -0.037 0.000 0.191 80 E C 1.563 177.987 176.600 -0.293 0.000 0.981 80 E CA 1.898 58.252 56.400 -0.076 0.000 0.830 80 E CB 0.221 29.956 29.700 0.058 0.000 0.775 80 E HN -0.299 7.897 8.360 0.003 0.166 0.470 81 L N -0.367 120.677 121.223 -0.297 0.000 2.005 81 L HA -0.232 3.676 4.340 -0.721 0.000 0.207 81 L C 1.936 178.550 176.870 -0.427 0.000 1.072 81 L CA 2.866 57.421 54.840 -0.476 0.000 0.744 81 L CB -1.006 40.840 42.059 -0.354 0.000 0.895 81 L HN -0.377 7.638 8.230 -0.166 0.115 0.433 82 T N -0.965 113.428 114.554 -0.268 0.000 2.822 82 T HA -0.445 3.748 4.350 -0.262 0.000 0.270 82 T C 1.774 176.353 174.700 -0.201 0.000 1.064 82 T CA 4.072 66.039 62.100 -0.222 0.000 1.131 82 T CB -0.109 68.678 68.868 -0.135 0.000 0.858 82 T HN -0.391 7.726 8.240 -0.204 0.000 0.483 83 M N -0.542 118.953 119.600 -0.174 0.000 2.248 83 M HA -0.144 4.276 4.480 -0.098 0.000 0.265 83 M C 0.952 177.262 176.300 0.016 0.000 1.079 83 M CA 2.361 57.613 55.300 -0.080 0.000 1.150 83 M CB 0.189 32.797 32.600 0.013 0.000 1.366 83 M HN -0.611 7.427 8.290 -0.192 0.136 0.433 84 A N 0.232 122.935 122.820 -0.195 0.000 1.908 84 A HA -0.366 4.026 4.320 0.120 0.000 0.218 84 A C 2.106 179.676 177.584 -0.023 0.000 1.181 84 A CA 3.045 54.982 52.037 -0.165 0.000 0.627 84 A CB -0.454 18.166 19.000 -0.633 0.000 0.818 84 A HN -0.307 7.529 8.150 -0.383 0.085 0.445 85 M N -5.168 114.211 119.600 -0.368 0.000 2.374 85 M HA -0.278 4.004 4.480 -0.330 0.000 0.264 85 M C 1.066 177.308 176.300 -0.096 0.000 1.067 85 M CA 2.989 58.093 55.300 -0.326 0.000 1.103 85 M CB -0.220 32.104 32.600 -0.459 0.000 1.402 85 M HN -0.274 7.719 8.290 -0.482 0.008 0.444 86 S N -3.009 112.637 115.700 -0.089 0.000 2.447 86 S HA -0.257 4.152 4.470 -0.102 0.000 0.233 86 S C 1.234 175.756 174.600 -0.130 0.000 1.006 86 S CA 1.618 59.736 58.200 -0.137 0.000 0.957 86 S CB 0.161 63.218 63.200 -0.239 0.000 0.773 86 S HN -0.500 7.581 8.310 -0.102 0.169 0.507 87 Y N -1.785 118.526 120.300 0.018 0.000 2.176 87 Y HA -0.195 4.391 4.550 0.060 0.000 0.291 87 Y C 0.750 176.694 175.900 0.074 0.000 1.122 87 Y CA 1.888 60.030 58.100 0.069 0.000 1.128 87 Y CB 0.541 39.078 38.460 0.129 0.000 1.005 87 Y HN -0.822 7.492 8.280 0.305 0.148 0.509 88 V N -0.756 119.317 119.914 0.264 0.000 2.521 88 V HA -0.158 4.074 4.120 0.186 0.000 0.286 88 V C -0.069 176.096 176.094 0.119 0.000 1.034 88 V CA -0.003 62.411 62.300 0.189 0.000 1.045 88 V CB 0.583 32.539 31.823 0.221 0.000 0.974 88 V HN -0.619 7.756 8.190 0.307 0.000 0.480 89 K N 5.985 126.447 120.400 0.102 0.000 2.262 89 K HA -0.056 4.307 4.320 0.070 0.000 0.200 89 K C -0.163 176.487 176.600 0.082 0.000 1.049 89 K CA 0.384 56.718 56.287 0.078 0.000 0.979 89 K CB 0.534 33.072 32.500 0.064 0.000 0.773 89 K HN 0.364 8.679 8.250 0.109 0.000 0.474 90 D N -0.471 119.982 120.400 0.089 0.000 2.440 90 D HA 0.014 4.699 4.640 0.075 0.000 0.269 90 D C -1.002 175.359 176.300 0.101 0.000 1.249 90 D CA 0.096 54.147 54.000 0.085 0.000 1.055 90 D CB 0.501 41.347 40.800 0.077 0.000 1.104 90 D HN -0.391 8.037 8.370 0.095 0.000 0.561 91 D N -3.651 116.807 120.400 0.096 0.000 2.460 91 D HA 0.025 4.745 4.640 0.135 0.000 0.229 91 D C -1.657 174.699 176.300 0.094 0.000 1.170 91 D CA 0.317 54.383 54.000 0.110 0.000 0.827 91 D CB -0.054 40.809 40.800 0.106 0.000 0.973 91 D HN 0.086 8.504 8.370 0.080 0.000 0.496 92 I N -1.621 119.008 120.570 0.099 0.000 2.410 92 I HA 0.491 4.920 4.170 0.065 -0.221 0.286 92 I C -1.819 174.397 176.117 0.166 0.000 1.009 92 I CA -1.490 59.865 61.300 0.092 0.000 1.111 92 I CB 2.068 40.107 38.000 0.064 0.000 1.262 92 I HN -0.696 7.480 8.210 0.106 0.098 0.443 93 F N 9.570 129.490 119.950 -0.050 0.000 2.334 93 F HA 0.372 4.893 4.527 -0.011 0.000 0.367 93 F C -2.157 173.632 175.800 -0.018 0.000 1.115 93 F CA -2.344 55.627 58.000 -0.047 0.000 1.116 93 F CB 1.854 40.783 39.000 -0.118 0.000 1.230 93 F HN 0.376 8.767 8.300 0.150 0.000 0.484 94 R N 8.155 128.496 120.500 -0.266 0.000 2.404 94 R HA 0.611 5.034 4.340 -0.189 -0.196 0.291 94 R C -0.474 175.575 176.300 -0.418 0.000 1.025 94 R CA -1.001 54.967 56.100 -0.220 0.000 0.991 94 R CB 1.415 31.752 30.300 0.061 0.000 1.053 94 R HN 0.203 8.441 8.270 -0.054 0.000 0.479 95 I N -5.405 115.034 120.570 -0.218 0.000 2.913 95 I HA 0.377 4.610 4.170 0.104 0.000 0.302 95 I C -2.645 173.541 176.117 0.114 0.000 1.246 95 I CA -1.471 59.814 61.300 -0.025 0.000 1.010 95 I CB 3.933 41.902 38.000 -0.052 0.000 1.259 95 I HN 0.241 8.372 8.210 -0.131 0.000 0.434 96 Y N 1.315 121.721 120.300 0.177 0.000 2.385 96 Y HA 0.227 4.887 4.550 0.184 0.000 0.341 96 Y C -0.673 175.325 175.900 0.163 0.000 0.965 96 Y CA -1.462 56.732 58.100 0.158 0.000 1.180 96 Y CB 0.524 39.037 38.460 0.089 0.000 1.139 96 Y HN 0.624 9.267 8.280 0.604 0.000 0.502 97 I N 4.092 124.741 120.570 0.131 0.000 2.395 97 I HA 0.042 4.334 4.170 0.203 0.000 0.289 97 I C -1.046 175.111 176.117 0.068 0.000 1.023 97 I CA -1.705 59.627 61.300 0.053 0.000 1.350 97 I CB -0.311 37.496 38.000 -0.321 0.000 1.409 97 I HN 0.622 8.742 8.210 0.024 0.104 0.507 98 K N 4.403 124.918 120.400 0.192 0.000 2.535 98 K HA 0.441 4.793 4.320 0.053 0.000 0.250 98 K C -1.577 175.138 176.600 0.193 0.000 0.948 98 K CA -1.172 55.204 56.287 0.149 0.000 0.796 98 K CB 4.197 36.793 32.500 0.159 0.000 1.216 98 K HN -0.169 8.267 8.250 0.310 0.000 0.432 99 E N 4.248 124.514 120.200 0.110 0.000 2.316 99 E HA 0.037 4.532 4.350 0.243 0.000 0.275 99 E C -0.273 176.392 176.600 0.109 0.000 1.029 99 E CA -0.713 55.768 56.400 0.135 0.000 0.871 99 E CB 0.157 29.895 29.700 0.064 0.000 1.022 99 E HN 0.415 8.804 8.360 0.049 0.000 0.418 100 K N 0.000 120.469 120.400 0.114 0.000 2.780 100 K HA 0.000 4.359 4.320 0.065 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 0.044 0.000 1.064 100 K HN 0.000 8.226 8.250 0.155 0.116 0.543