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 2k7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAEGNTLISV DYEIFGKVQG VFFRKHTQAE GKKLGLVGWV QNTDRGTVQG DATA SEQUENCE QLQGPISKVR HMQEWLETRG SPKSHIDKAN FNNEKVILKL DYSDFQIVK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 A N -0.912 121.903 122.820 -0.008 0.000 2.387 2 A HA 0.497 4.812 4.320 -0.009 0.000 0.303 2 A C 0.454 178.034 177.584 -0.008 0.000 1.145 2 A CA -0.331 51.700 52.037 -0.010 0.000 0.801 2 A CB 1.755 20.747 19.000 -0.014 0.000 1.342 2 A HN 0.084 8.230 8.150 -0.007 0.000 0.440 3 E N -0.116 120.079 120.200 -0.008 0.000 2.028 3 E HA -0.099 4.248 4.350 -0.005 0.000 0.190 3 E C 0.154 176.750 176.600 -0.007 0.000 0.984 3 E CA 0.335 56.731 56.400 -0.007 0.000 0.800 3 E CB 0.477 30.173 29.700 -0.006 0.000 0.758 3 E HN 0.410 8.764 8.360 -0.010 0.000 0.448 4 G N -0.151 108.643 108.800 -0.009 0.000 2.596 4 G HA2 0.083 4.038 3.960 -0.008 0.000 0.300 4 G HA3 0.083 4.038 3.960 -0.008 0.000 0.300 4 G C -1.614 173.278 174.900 -0.013 0.000 1.370 4 G CA -0.180 44.915 45.100 -0.009 0.000 1.170 4 G HN -0.398 7.885 8.290 -0.012 0.000 0.594 5 N N 4.340 123.032 118.700 -0.013 0.000 2.801 5 N HA 0.102 4.829 4.740 -0.022 0.000 0.235 5 N C -0.401 175.101 175.510 -0.013 0.000 1.069 5 N CA -0.525 52.515 53.050 -0.017 0.000 0.946 5 N CB 0.089 38.566 38.487 -0.017 0.000 1.212 5 N HN 0.090 8.464 8.380 -0.010 0.000 0.509 6 T N 5.962 120.508 114.554 -0.014 0.000 2.800 6 T HA -0.247 4.099 4.350 -0.006 0.000 0.266 6 T C -0.688 174.005 174.700 -0.011 0.000 0.939 6 T CA 1.044 63.138 62.100 -0.010 0.000 1.199 6 T CB 0.140 69.002 68.868 -0.011 0.000 0.899 6 T HN 0.127 8.357 8.240 -0.016 0.000 0.555 7 L N 7.155 128.376 121.223 -0.005 0.000 2.499 7 L HA 0.042 4.379 4.340 -0.005 0.000 0.273 7 L C -1.337 175.533 176.870 -0.000 0.000 1.195 7 L CA 0.762 55.602 54.840 -0.000 0.000 0.882 7 L CB 0.154 42.219 42.059 0.010 0.000 1.133 7 L HN 0.050 8.279 8.230 -0.002 0.000 0.483 8 I N -1.741 118.826 120.570 -0.004 0.000 3.042 8 I HA 0.632 4.878 4.170 -0.002 -0.078 0.310 8 I C -2.175 173.942 176.117 -0.000 0.000 1.117 8 I CA -2.034 59.261 61.300 -0.008 0.000 1.003 8 I CB 4.169 42.152 38.000 -0.028 0.000 1.228 8 I HN 0.215 8.422 8.210 -0.006 0.000 0.443 9 S N 0.052 115.752 115.700 0.000 0.000 2.526 9 S HA 0.443 4.923 4.470 0.016 0.000 0.293 9 S C -1.828 172.767 174.600 -0.010 0.000 1.092 9 S CA -1.717 56.490 58.200 0.011 0.000 0.980 9 S CB 2.454 65.675 63.200 0.036 0.000 1.048 9 S HN 0.505 8.813 8.310 -0.004 0.000 0.483 10 V N 4.044 123.951 119.914 -0.011 0.000 3.108 10 V HA 0.600 5.022 4.120 -0.028 -0.319 0.287 10 V C -2.975 173.105 176.094 -0.024 0.000 1.436 10 V CA -1.689 60.583 62.300 -0.047 0.000 1.001 10 V CB 3.776 35.504 31.823 -0.159 0.000 1.141 10 V HN -0.326 7.868 8.190 0.007 0.000 0.443 11 D N 3.780 124.146 120.400 -0.057 0.000 2.494 11 D HA 0.336 5.019 4.640 0.073 0.000 0.259 11 D C -1.489 174.743 176.300 -0.112 0.000 1.109 11 D CA -1.881 52.119 54.000 0.000 0.000 1.040 11 D CB 2.171 42.978 40.800 0.012 0.000 1.175 11 D HN 0.495 8.831 8.370 -0.056 0.000 0.584 12 Y N -5.296 115.021 120.300 0.027 0.000 2.677 12 Y HA 0.369 5.128 4.550 0.123 -0.136 0.334 12 Y C -1.106 174.825 175.900 0.052 0.000 1.154 12 Y CA -0.761 57.379 58.100 0.067 0.000 1.070 12 Y CB 5.073 43.565 38.460 0.052 0.000 1.294 12 Y HN -0.092 8.298 8.280 0.183 0.000 0.475 13 E N -0.391 119.957 120.200 0.247 0.000 2.481 13 E HA 0.468 5.103 4.350 0.163 -0.186 0.301 13 E C -2.302 174.405 176.600 0.179 0.000 0.948 13 E CA -0.227 56.274 56.400 0.168 0.000 0.804 13 E CB 3.916 33.678 29.700 0.103 0.000 1.265 13 E HN 0.082 8.634 8.360 0.320 0.000 0.406 14 I N 3.834 124.515 120.570 0.185 0.000 2.646 14 I HA 0.911 5.386 4.170 0.187 -0.193 0.299 14 I C -1.652 174.621 176.117 0.259 0.000 1.036 14 I CA -3.077 58.339 61.300 0.192 0.000 1.074 14 I CB 2.685 40.781 38.000 0.160 0.000 1.258 14 I HN -0.213 8.103 8.210 0.177 0.000 0.430 15 F N 4.358 124.343 119.950 0.059 0.000 2.578 15 F HA 0.388 4.944 4.527 0.048 0.000 0.311 15 F C -1.895 173.938 175.800 0.055 0.000 1.094 15 F CA -1.694 56.336 58.000 0.049 0.000 0.923 15 F CB 3.845 42.868 39.000 0.038 0.000 1.230 15 F HN -0.334 8.123 8.300 0.261 0.000 0.450 16 G N 6.096 114.429 108.800 -0.779 0.000 2.055 16 G HA2 -0.253 3.276 3.960 -0.718 0.000 0.160 16 G HA3 -0.253 3.731 3.960 -0.220 -0.156 0.160 16 G C -1.847 172.836 174.900 -0.363 0.000 1.087 16 G CA 0.328 45.109 45.100 -0.531 0.000 1.269 16 G HN 0.332 7.912 8.290 -1.184 0.000 0.461 17 K N 3.852 124.147 120.400 -0.175 0.000 2.570 17 K HA 0.288 4.513 4.320 -0.157 0.000 0.210 17 K C 1.154 177.694 176.600 -0.100 0.000 1.048 17 K CA -1.249 54.957 56.287 -0.134 0.000 1.167 17 K CB 0.365 32.807 32.500 -0.098 0.000 0.892 17 K HN -0.255 7.941 8.250 -0.090 0.000 0.480 18 V N -5.273 114.594 119.914 -0.079 0.000 3.189 18 V HA 0.077 4.190 4.120 -0.013 0.000 0.366 18 V C -1.033 175.073 176.094 0.020 0.000 1.313 18 V CA -0.354 61.942 62.300 -0.007 0.000 1.302 18 V CB -0.942 30.912 31.823 0.051 0.000 1.260 18 V HN -0.007 8.019 8.190 -0.115 0.094 0.484 19 Q N 0.191 119.983 119.800 -0.013 0.000 2.527 19 Q HA -0.004 4.362 4.340 0.044 0.000 0.194 19 Q C 1.576 177.591 176.000 0.024 0.000 0.963 19 Q CA 1.127 56.939 55.803 0.015 0.000 0.861 19 Q CB 0.757 29.492 28.738 -0.005 0.000 1.051 19 Q HN -0.397 7.743 8.270 -0.049 0.100 0.605 20 G N -0.030 108.772 108.800 0.004 0.000 3.581 20 G HA2 -0.014 3.972 3.960 0.044 0.000 0.255 20 G HA3 -0.014 3.954 3.960 0.015 0.000 0.255 20 G C -1.326 173.583 174.900 0.015 0.000 1.121 20 G CA -0.094 45.019 45.100 0.022 0.000 1.739 20 G HN 0.176 8.455 8.290 -0.019 0.000 0.646 21 V N 0.396 120.317 119.914 0.012 0.000 3.049 21 V HA 0.279 4.346 4.120 -0.090 0.000 0.309 21 V C -1.186 174.916 176.094 0.014 0.000 1.148 21 V CA -2.359 59.898 62.300 -0.072 0.000 0.990 21 V CB 2.399 34.121 31.823 -0.167 0.000 1.039 21 V HN -0.444 7.678 8.190 0.034 0.088 0.430 22 F N 1.832 121.832 119.950 0.082 0.000 2.713 22 F HA 0.319 4.892 4.527 0.076 0.000 0.294 22 F C -0.435 175.441 175.800 0.127 0.000 1.152 22 F CA -1.993 56.060 58.000 0.087 0.000 1.385 22 F CB -1.256 37.786 39.000 0.070 0.000 0.981 22 F HN 0.087 7.942 8.300 -0.742 0.000 0.514 23 F N 3.468 123.302 119.950 -0.194 0.000 2.250 23 F HA -0.269 4.102 4.527 -0.259 0.000 0.301 23 F C 0.533 176.356 175.800 0.037 0.000 1.077 23 F CA 0.876 58.784 58.000 -0.153 0.000 1.348 23 F CB 0.267 39.161 39.000 -0.178 0.000 1.040 23 F HN -0.026 8.183 8.300 0.022 0.103 0.509 24 R N -2.052 118.388 120.500 -0.100 0.000 2.139 24 R HA -0.423 3.698 4.340 -0.364 0.000 0.243 24 R C 1.778 178.013 176.300 -0.109 0.000 1.145 24 R CA 2.539 58.535 56.100 -0.175 0.000 0.976 24 R CB -0.913 29.381 30.300 -0.011 0.000 0.866 24 R HN -0.001 8.270 8.270 0.061 0.036 0.449 25 K N -1.970 118.474 120.400 0.074 0.000 2.097 25 K HA -0.260 4.103 4.320 0.073 0.000 0.206 25 K C 2.343 178.996 176.600 0.089 0.000 1.049 25 K CA 2.460 58.827 56.287 0.133 0.000 0.933 25 K CB -0.251 32.417 32.500 0.280 0.000 0.717 25 K HN -0.234 7.984 8.250 0.171 0.134 0.442 26 H N -1.295 117.722 119.070 -0.089 0.000 2.470 26 H HA 0.018 4.564 4.556 -0.017 0.000 0.289 26 H C 2.077 177.242 175.328 -0.271 0.000 1.033 26 H CA 2.747 58.739 56.048 -0.094 0.000 1.331 26 H CB 0.194 30.017 29.762 0.102 0.000 1.414 26 H HN -0.316 7.972 8.280 0.223 0.126 0.545 27 T N 2.228 116.546 114.554 -0.395 0.000 2.881 27 T HA -0.305 4.040 4.350 -0.416 -0.244 0.270 27 T C 1.511 175.995 174.700 -0.360 0.000 1.068 27 T CA 4.067 65.904 62.100 -0.437 0.000 1.131 27 T CB -0.147 68.419 68.868 -0.502 0.000 0.871 27 T HN -0.434 7.381 8.240 -0.491 0.130 0.479 28 Q N 0.596 120.226 119.800 -0.284 0.000 2.230 28 Q HA -0.190 3.867 4.340 -0.472 0.000 0.202 28 Q C 0.427 176.135 176.000 -0.486 0.000 0.963 28 Q CA 2.297 57.898 55.803 -0.337 0.000 0.866 28 Q CB -0.118 28.586 28.738 -0.057 0.000 0.931 28 Q HN -0.444 7.669 8.270 -0.208 0.033 0.452 29 A N -0.874 121.759 122.820 -0.312 0.000 1.850 29 A HA -0.113 4.073 4.320 -0.224 0.000 0.212 29 A C 2.189 179.589 177.584 -0.306 0.000 1.208 29 A CA 2.354 54.233 52.037 -0.263 0.000 0.609 29 A CB -0.066 18.812 19.000 -0.203 0.000 0.860 29 A HN -0.465 7.388 8.150 -0.249 0.148 0.448 30 E N -1.302 118.737 120.200 -0.269 0.000 2.209 30 E HA -0.357 3.840 4.350 -0.255 0.000 0.196 30 E C 2.247 178.610 176.600 -0.397 0.000 0.993 30 E CA 2.369 58.599 56.400 -0.284 0.000 0.819 30 E CB -0.564 29.019 29.700 -0.194 0.000 0.745 30 E HN -0.123 8.104 8.360 -0.222 0.000 0.477 31 G N -1.439 107.058 108.800 -0.504 0.000 2.471 31 G HA2 -0.244 3.458 3.960 -0.429 0.000 0.219 31 G HA3 -0.244 3.279 3.960 -0.728 0.000 0.219 31 G C 0.495 175.049 174.900 -0.576 0.000 1.125 31 G CA 1.096 45.847 45.100 -0.581 0.000 0.775 31 G HN -0.275 7.671 8.290 -0.520 0.033 0.548 32 K N -0.802 119.248 120.400 -0.584 0.000 2.243 32 K HA -0.091 4.244 4.320 0.025 0.000 0.201 32 K C 1.435 177.962 176.600 -0.121 0.000 1.051 32 K CA 1.533 57.699 56.287 -0.200 0.000 0.970 32 K CB 0.178 32.656 32.500 -0.037 0.000 0.755 32 K HN -0.370 7.348 8.250 -0.609 0.166 0.465 33 K N -1.077 119.201 120.400 -0.203 0.000 1.987 33 K HA -0.271 3.973 4.320 -0.127 0.000 0.216 33 K C 2.448 178.948 176.600 -0.167 0.000 1.051 33 K CA 2.374 58.549 56.287 -0.187 0.000 0.942 33 K CB -0.447 31.883 32.500 -0.283 0.000 0.722 33 K HN -0.650 7.335 8.250 -0.271 0.102 0.444 34 L N -4.150 116.942 121.223 -0.218 0.000 2.093 34 L HA -0.113 4.139 4.340 -0.147 0.000 0.208 34 L C 0.912 177.725 176.870 -0.095 0.000 1.085 34 L CA 0.892 55.633 54.840 -0.165 0.000 0.755 34 L CB 0.285 42.227 42.059 -0.196 0.000 0.904 34 L HN -0.570 7.486 8.230 -0.289 0.000 0.435 35 G N -1.439 107.317 108.800 -0.074 0.000 2.963 35 G HA2 -0.377 3.623 3.960 0.067 0.000 0.262 35 G HA3 -0.377 3.584 3.960 0.002 0.000 0.262 35 G C -1.430 173.480 174.900 0.016 0.000 1.043 35 G CA -0.076 45.027 45.100 0.005 0.000 1.223 35 G HN -0.612 7.607 8.290 -0.118 0.000 0.574 36 L N 1.072 122.320 121.223 0.041 0.000 2.250 36 L HA 0.380 4.739 4.340 0.031 0.000 0.252 36 L C -2.092 174.848 176.870 0.116 0.000 1.054 36 L CA -1.256 53.606 54.840 0.036 0.000 0.856 36 L CB 4.688 46.725 42.059 -0.037 0.000 1.443 36 L HN -0.720 7.543 8.230 0.056 0.000 0.427 37 V N -7.926 112.027 119.914 0.065 0.000 3.113 37 V HA 0.637 4.840 4.120 0.139 0.000 0.316 37 V C -1.339 174.711 176.094 -0.074 0.000 1.125 37 V CA -2.796 59.542 62.300 0.063 0.000 1.026 37 V CB 2.753 34.640 31.823 0.108 0.000 1.080 37 V HN 0.106 8.315 8.190 0.031 0.000 0.444 38 G N -0.884 107.789 108.800 -0.211 0.000 2.288 38 G HA2 0.029 3.619 3.960 -0.617 0.000 0.227 38 G HA3 0.029 3.921 3.960 -0.371 -0.154 0.227 38 G C -2.187 172.620 174.900 -0.155 0.000 1.339 38 G CA 0.102 44.971 45.100 -0.386 0.000 1.057 38 G HN -0.646 7.539 8.290 -0.174 0.000 0.470 39 W N -2.861 118.316 121.300 -0.205 0.000 2.923 39 W HA 0.921 5.756 4.660 -0.074 -0.219 0.373 39 W C -2.788 173.695 176.519 -0.060 0.000 1.205 39 W CA -0.953 56.325 57.345 -0.112 0.000 1.180 39 W CB 2.138 31.533 29.460 -0.108 0.000 1.477 39 W HN -0.455 7.340 8.180 -0.642 0.000 0.581 40 V N 0.220 120.305 119.914 0.284 0.000 2.733 40 V HA 0.302 4.434 4.120 0.020 0.000 0.306 40 V C -1.957 174.296 176.094 0.266 0.000 1.084 40 V CA -1.035 61.353 62.300 0.147 0.000 0.905 40 V CB 2.953 34.786 31.823 0.016 0.000 1.010 40 V HN -0.058 8.372 8.190 0.400 0.000 0.424 41 Q N 3.617 123.558 119.800 0.235 0.000 2.782 41 Q HA 0.430 4.999 4.340 0.156 -0.136 0.308 41 Q C -2.442 173.653 176.000 0.159 0.000 0.883 41 Q CA -1.113 54.812 55.803 0.204 0.000 0.755 41 Q CB 2.982 31.870 28.738 0.249 0.000 1.454 41 Q HN 0.075 8.451 8.270 0.176 0.000 0.452 42 N N -1.237 117.544 118.700 0.134 0.000 2.453 42 N HA 0.549 5.473 4.740 0.124 -0.109 0.290 42 N C -0.105 175.473 175.510 0.113 0.000 1.250 42 N CA -1.122 51.999 53.050 0.118 0.000 0.815 42 N CB 2.956 41.503 38.487 0.100 0.000 1.381 42 N HN 0.181 8.635 8.380 0.124 0.000 0.510 43 T N -4.084 110.534 114.554 0.107 0.000 2.923 43 T HA 0.256 4.663 4.350 0.094 0.000 0.281 43 T C 0.040 174.788 174.700 0.080 0.000 0.995 43 T CA -1.605 60.552 62.100 0.095 0.000 0.985 43 T CB 2.353 71.279 68.868 0.098 0.000 1.114 43 T HN 0.129 8.435 8.240 0.110 0.000 0.548 44 D N -0.839 119.602 120.400 0.069 0.000 2.234 44 D HA -0.050 4.623 4.640 0.057 0.000 0.205 44 D C 1.066 177.403 176.300 0.062 0.000 0.962 44 D CA 2.293 56.328 54.000 0.058 0.000 0.855 44 D CB 0.063 40.892 40.800 0.048 0.000 0.951 44 D HN 0.283 8.694 8.370 0.067 0.000 0.500 45 R N -1.354 119.188 120.500 0.069 0.000 2.065 45 R HA 0.064 4.443 4.340 0.065 0.000 0.224 45 R C 0.798 177.159 176.300 0.101 0.000 1.161 45 R CA 0.378 56.524 56.100 0.077 0.000 0.923 45 R CB 0.505 30.849 30.300 0.073 0.000 0.822 45 R HN -0.006 8.280 8.270 0.071 0.027 0.437 46 G N -1.002 107.874 108.800 0.127 0.000 4.047 46 G HA2 0.038 4.063 3.960 0.107 0.000 0.230 46 G HA3 0.038 4.184 3.960 0.162 -0.089 0.230 46 G C -1.969 173.049 174.900 0.196 0.000 3.044 46 G CA 0.268 45.456 45.100 0.146 0.000 0.881 46 G HN -0.292 8.073 8.290 0.124 0.000 0.377 47 T N -3.069 111.587 114.554 0.169 0.000 2.841 47 T HA 0.550 5.026 4.350 0.209 0.000 0.296 47 T C -2.278 172.508 174.700 0.144 0.000 1.166 47 T CA -1.941 60.271 62.100 0.188 0.000 1.007 47 T CB 3.431 72.420 68.868 0.202 0.000 1.253 47 T HN -0.519 7.804 8.240 0.138 0.000 0.511 48 V N 1.356 121.357 119.914 0.145 0.000 2.378 48 V HA 0.280 4.587 4.120 0.124 -0.113 0.288 48 V C -1.323 174.843 176.094 0.121 0.000 1.016 48 V CA -0.829 61.547 62.300 0.127 0.000 0.840 48 V CB 1.211 33.107 31.823 0.122 0.000 0.994 48 V HN -0.088 8.199 8.190 0.162 0.000 0.431 49 Q N 7.952 127.823 119.800 0.119 0.000 2.398 49 Q HA 0.328 4.877 4.340 0.103 -0.147 0.251 49 Q C -0.664 175.346 176.000 0.016 0.000 0.999 49 Q CA -1.238 54.626 55.803 0.101 0.000 0.874 49 Q CB 1.416 30.237 28.738 0.138 0.000 1.215 49 Q HN -0.122 8.229 8.270 0.135 0.000 0.470 50 G N 2.487 111.261 108.800 -0.044 0.000 2.603 50 G HA2 0.175 3.913 3.960 -0.370 0.000 0.324 50 G HA3 0.175 4.028 3.960 -0.178 0.000 0.324 50 G C -1.947 172.774 174.900 -0.299 0.000 1.178 50 G CA -0.825 44.138 45.100 -0.228 0.000 1.023 50 G HN 0.261 8.577 8.290 0.044 0.000 0.482 51 Q N 6.133 125.510 119.800 -0.705 0.000 2.348 51 Q HA -0.103 4.072 4.340 -0.275 0.000 0.251 51 Q C -1.402 174.309 176.000 -0.483 0.000 1.113 51 Q CA -0.241 55.185 55.803 -0.628 0.000 0.902 51 Q CB 0.369 28.446 28.738 -1.102 0.000 1.333 51 Q HN 0.266 7.836 8.270 -1.166 0.000 0.457 52 L N 6.537 127.656 121.223 -0.173 0.000 2.289 52 L HA 0.432 4.651 4.340 -0.201 0.000 0.285 52 L C -1.987 174.854 176.870 -0.048 0.000 1.049 52 L CA -0.797 53.971 54.840 -0.121 0.000 0.804 52 L CB 2.365 44.380 42.059 -0.074 0.000 1.195 52 L HN -0.155 8.072 8.230 -0.004 0.000 0.428 53 Q N 5.960 125.732 119.800 -0.048 0.000 2.292 53 Q HA 0.462 4.810 4.340 0.013 0.000 0.270 53 Q C -1.421 174.585 176.000 0.010 0.000 1.024 53 Q CA -1.018 54.789 55.803 0.006 0.000 0.768 53 Q CB 3.847 32.619 28.738 0.057 0.000 1.250 53 Q HN 0.109 8.334 8.270 -0.076 0.000 0.447 54 G N 2.719 111.523 108.800 0.007 0.000 2.430 54 G HA2 0.337 4.303 3.960 0.010 0.000 0.300 54 G HA3 0.337 4.289 3.960 -0.013 0.000 0.300 54 G C -3.748 171.145 174.900 -0.011 0.000 1.330 54 G CA -0.057 45.043 45.100 -0.001 0.000 0.813 54 G HN -0.349 7.946 8.290 0.008 0.000 0.487 55 P HA 0.108 4.646 4.420 -0.021 -0.130 0.271 55 P C 0.011 177.286 177.300 -0.041 0.000 1.218 55 P CA -0.899 62.184 63.100 -0.028 0.000 0.780 55 P CB 1.431 33.111 31.700 -0.032 0.000 0.901 56 I N 3.180 123.726 120.570 -0.041 0.000 2.423 56 I HA -0.437 3.704 4.170 -0.049 0.000 0.254 56 I C 1.209 177.287 176.117 -0.065 0.000 1.151 56 I CA 3.125 64.396 61.300 -0.048 0.000 1.421 56 I CB 0.086 38.062 38.000 -0.041 0.000 1.079 56 I HN -0.390 7.800 8.210 -0.034 0.000 0.431 57 S N -1.528 114.123 115.700 -0.082 0.000 2.423 57 S HA -0.271 4.106 4.470 -0.155 0.000 0.231 57 S C 0.580 175.061 174.600 -0.198 0.000 1.014 57 S CA 2.898 61.015 58.200 -0.140 0.000 0.965 57 S CB -0.290 62.841 63.200 -0.116 0.000 0.785 57 S HN 0.057 8.289 8.310 -0.066 0.038 0.495 58 K N -0.469 119.859 120.400 -0.121 0.000 2.313 58 K HA 0.097 4.332 4.320 -0.141 0.000 0.197 58 K C 1.646 178.219 176.600 -0.046 0.000 1.061 58 K CA 1.598 57.823 56.287 -0.103 0.000 0.980 58 K CB 0.985 33.434 32.500 -0.084 0.000 0.888 58 K HN -0.242 7.797 8.250 -0.087 0.159 0.502 59 V N 1.101 120.995 119.914 -0.033 0.000 2.453 59 V HA -0.399 3.728 4.120 0.010 0.000 0.247 59 V C 1.425 177.542 176.094 0.039 0.000 1.048 59 V CA 4.481 66.782 62.300 0.002 0.000 1.049 59 V CB -0.287 31.525 31.823 -0.018 0.000 0.672 59 V HN 0.564 8.619 8.190 -0.047 0.107 0.457 60 R N -0.989 119.529 120.500 0.031 0.000 2.152 60 R HA -0.267 4.285 4.340 0.048 -0.183 0.232 60 R C 1.822 178.279 176.300 0.261 0.000 1.117 60 R CA 2.456 58.614 56.100 0.097 0.000 0.981 60 R CB -0.712 29.636 30.300 0.079 0.000 0.870 60 R HN -0.311 7.841 8.270 -0.013 0.111 0.451 61 H N -2.847 116.252 119.070 0.048 0.000 2.486 61 H HA -0.008 4.628 4.556 0.133 0.000 0.287 61 H C 1.484 176.896 175.328 0.140 0.000 1.010 61 H CA 1.636 57.748 56.048 0.106 0.000 1.324 61 H CB -0.206 29.608 29.762 0.087 0.000 1.446 61 H HN -0.727 7.536 8.280 0.191 0.132 0.537 62 M N -1.799 117.903 119.600 0.169 0.000 2.159 62 M HA -0.225 4.277 4.480 0.036 0.000 0.263 62 M C 1.767 178.133 176.300 0.111 0.000 1.063 62 M CA 2.122 57.457 55.300 0.059 0.000 1.110 62 M CB 0.285 32.842 32.600 -0.071 0.000 1.374 62 M HN -0.208 8.078 8.290 0.134 0.084 0.411 63 Q N -2.552 117.359 119.800 0.184 0.000 2.119 63 Q HA -0.253 4.338 4.340 0.418 0.000 0.201 63 Q C 1.446 177.594 176.000 0.246 0.000 0.972 63 Q CA 3.213 59.194 55.803 0.296 0.000 0.847 63 Q CB -0.457 28.429 28.738 0.246 0.000 0.903 63 Q HN -0.031 8.326 8.270 0.169 0.014 0.433 64 E N -2.326 117.993 120.200 0.199 0.000 2.370 64 E HA 0.039 4.648 4.350 0.124 -0.185 0.194 64 E C -1.254 175.434 176.600 0.146 0.000 1.057 64 E CA -0.467 56.015 56.400 0.137 0.000 1.011 64 E CB -0.922 28.822 29.700 0.074 0.000 1.132 64 E HN -0.213 8.162 8.360 0.202 0.106 0.450 65 W N -0.100 121.198 121.300 -0.003 0.000 4.084 65 W HA 0.197 4.839 4.660 -0.030 0.000 0.203 65 W C -0.020 176.488 176.519 -0.018 0.000 1.101 65 W CA 1.723 59.055 57.345 -0.022 0.000 1.673 65 W CB 2.615 32.060 29.460 -0.025 0.000 0.705 65 W HN -0.276 7.889 8.180 0.279 0.183 0.897 66 L N -2.846 118.554 121.223 0.294 0.000 2.240 66 L HA -0.288 4.217 4.340 0.274 0.000 0.211 66 L C 0.943 177.884 176.870 0.119 0.000 1.106 66 L CA 2.646 57.597 54.840 0.185 0.000 0.793 66 L CB 0.097 42.161 42.059 0.008 0.000 0.927 66 L HN -0.261 8.116 8.230 0.244 0.000 0.446 67 E N -3.011 117.258 120.200 0.115 0.000 2.216 67 E HA -0.240 4.163 4.350 0.088 0.000 0.192 67 E C 0.497 177.100 176.600 0.004 0.000 0.988 67 E CA 2.030 58.480 56.400 0.084 0.000 0.834 67 E CB 0.322 30.098 29.700 0.126 0.000 0.772 67 E HN -0.604 7.815 8.360 0.144 0.027 0.479 68 T N -2.964 111.573 114.554 -0.028 0.000 3.082 68 T HA -0.050 4.240 4.350 -0.101 0.000 0.235 68 T C 0.806 175.417 174.700 -0.148 0.000 0.991 68 T CA 0.354 62.389 62.100 -0.107 0.000 1.220 68 T CB 1.210 69.986 68.868 -0.152 0.000 0.909 68 T HN -0.313 7.808 8.240 0.003 0.121 0.424 69 R N 1.806 122.195 120.500 -0.185 0.000 2.822 69 R HA -0.003 4.219 4.340 -0.197 0.000 0.277 69 R C 0.583 176.842 176.300 -0.068 0.000 1.102 69 R CA -0.156 55.843 56.100 -0.168 0.000 1.207 69 R CB 0.197 30.336 30.300 -0.268 0.000 1.139 69 R HN -0.181 7.956 8.270 -0.222 0.000 0.557 70 G N -0.670 108.083 108.800 -0.077 0.000 2.321 70 G HA2 -0.024 3.867 3.960 -0.115 0.000 0.339 70 G HA3 -0.024 3.718 3.960 -0.363 0.000 0.339 70 G C -1.999 172.699 174.900 -0.336 0.000 1.518 70 G CA -0.822 44.134 45.100 -0.241 0.000 0.994 70 G HN -0.094 8.163 8.290 -0.055 0.000 0.668 71 S N 1.166 116.534 115.700 -0.554 0.000 2.572 71 S HA 0.009 4.336 4.470 -0.239 0.000 0.267 71 S C 0.511 174.900 174.600 -0.353 0.000 1.361 71 S CA -0.859 57.096 58.200 -0.409 0.000 1.009 71 S CB -0.041 62.859 63.200 -0.499 0.000 0.888 71 S HN 0.042 7.775 8.310 -0.961 0.000 0.553 72 P HA -0.068 4.252 4.420 -0.166 0.000 0.226 72 P C -0.737 176.456 177.300 -0.178 0.000 1.153 72 P CA 1.324 64.318 63.100 -0.176 0.000 0.777 72 P CB 0.229 31.859 31.700 -0.117 0.000 0.794 73 K N -1.585 118.672 120.400 -0.239 0.000 2.675 73 K HA 0.151 4.380 4.320 -0.151 0.000 0.213 73 K C -1.187 175.261 176.600 -0.253 0.000 1.074 73 K CA -0.457 55.700 56.287 -0.218 0.000 1.172 73 K CB -0.227 32.126 32.500 -0.245 0.000 0.927 73 K HN -0.133 7.895 8.250 -0.292 0.048 0.471 74 S N -4.179 111.344 115.700 -0.296 0.000 2.300 74 S HA 0.131 4.617 4.470 -0.220 -0.148 0.172 74 S C -1.172 173.297 174.600 -0.217 0.000 1.484 74 S CA -0.910 57.097 58.200 -0.321 0.000 1.265 74 S CB 0.784 63.566 63.200 -0.696 0.000 1.313 74 S HN -0.891 7.151 8.310 -0.289 0.094 0.387 75 H N 3.287 122.239 119.070 -0.195 0.000 3.107 75 H HA -0.078 4.392 4.556 -0.144 0.000 0.301 75 H C -0.605 174.653 175.328 -0.116 0.000 0.981 75 H CA 1.191 57.150 56.048 -0.148 0.000 1.443 75 H CB 0.783 30.465 29.762 -0.133 0.000 1.479 75 H HN -0.171 8.106 8.280 -0.006 0.000 0.564 76 I N 8.376 128.845 120.570 -0.168 0.000 2.191 76 I HA -0.112 4.073 4.170 0.025 0.000 0.289 76 I C -0.880 175.274 176.117 0.062 0.000 1.141 76 I CA -0.676 60.604 61.300 -0.033 0.000 1.430 76 I CB -1.029 36.934 38.000 -0.062 0.000 1.497 76 I HN 0.219 8.185 8.210 -0.406 0.000 0.636 77 D N 5.977 126.496 120.400 0.198 0.000 2.182 77 D HA -0.260 4.538 4.640 0.264 0.000 0.201 77 D C -0.348 176.060 176.300 0.179 0.000 0.986 77 D CA 2.524 56.662 54.000 0.229 0.000 0.847 77 D CB 0.701 41.629 40.800 0.214 0.000 0.942 77 D HN 0.138 8.578 8.370 0.184 0.041 0.467 78 K N -3.028 117.483 120.400 0.184 0.000 2.589 78 K HA 0.218 4.594 4.320 0.093 0.000 0.253 78 K C -2.670 174.004 176.600 0.122 0.000 0.974 78 K CA -0.087 56.281 56.287 0.135 0.000 0.835 78 K CB 2.547 35.127 32.500 0.132 0.000 1.272 78 K HN -0.864 7.486 8.250 0.203 0.021 0.444 79 A N 4.618 127.491 122.820 0.088 0.000 2.335 79 A HA 0.883 5.491 4.320 0.138 -0.205 0.304 79 A C -1.465 176.163 177.584 0.073 0.000 1.118 79 A CA -1.430 50.675 52.037 0.113 0.000 0.757 79 A CB 1.468 20.548 19.000 0.133 0.000 1.188 79 A HN 0.296 8.485 8.150 0.065 0.000 0.460 80 N N 3.905 122.637 118.700 0.054 0.000 2.484 80 N HA 0.201 4.852 4.740 -0.148 0.000 0.269 80 N C -2.380 173.052 175.510 -0.129 0.000 1.237 80 N CA -0.323 52.660 53.050 -0.111 0.000 0.838 80 N CB 3.540 41.915 38.487 -0.187 0.000 1.593 80 N HN -0.208 8.232 8.380 0.101 0.000 0.485 81 F N -1.355 118.473 119.950 -0.203 0.000 2.509 81 F HA 0.590 4.923 4.527 -0.500 -0.107 0.334 81 F C -1.471 174.186 175.800 -0.239 0.000 1.060 81 F CA -1.850 55.895 58.000 -0.426 0.000 0.997 81 F CB 1.950 40.514 39.000 -0.726 0.000 1.271 81 F HN 0.112 7.826 8.300 -0.977 0.000 0.488 82 N N -0.613 118.126 118.700 0.064 0.000 2.708 82 N HA -0.003 4.781 4.740 0.073 0.000 0.257 82 N C -1.817 173.732 175.510 0.065 0.000 1.373 82 N CA 0.139 53.221 53.050 0.053 0.000 0.843 82 N CB 3.520 41.997 38.487 -0.016 0.000 1.503 82 N HN -0.114 8.325 8.380 -0.005 -0.062 0.504 83 N N -1.296 117.439 118.700 0.057 0.000 2.756 83 N HA -0.402 4.363 4.740 0.041 0.000 0.248 83 N C -2.011 173.521 175.510 0.037 0.000 1.062 83 N CA 0.841 53.917 53.050 0.044 0.000 0.696 83 N CB -0.598 37.912 38.487 0.038 0.000 0.946 83 N HN 0.417 8.828 8.380 0.051 0.000 0.548 84 E N -0.381 119.854 120.200 0.057 0.000 2.130 84 E HA 0.557 5.117 4.350 -0.030 -0.228 0.284 84 E C -0.804 175.803 176.600 0.011 0.000 1.018 84 E CA -0.409 55.998 56.400 0.012 0.000 0.817 84 E CB 0.852 30.562 29.700 0.017 0.000 1.078 84 E HN -0.025 8.391 8.360 0.093 0.000 0.396 85 K N 3.206 123.604 120.400 -0.003 0.000 2.658 85 K HA 0.236 4.558 4.320 0.004 0.000 0.293 85 K C -2.208 174.392 176.600 0.000 0.000 1.026 85 K CA -1.234 55.056 56.287 0.004 0.000 0.871 85 K CB 2.457 34.967 32.500 0.015 0.000 1.524 85 K HN 0.172 8.414 8.250 -0.014 0.000 0.400 86 V N -1.848 118.068 119.914 0.003 0.000 2.617 86 V HA 0.522 4.642 4.120 0.000 0.000 0.298 86 V C -1.044 175.056 176.094 0.010 0.000 1.048 86 V CA -1.174 61.128 62.300 0.003 0.000 0.964 86 V CB 1.088 32.912 31.823 0.001 0.000 1.004 86 V HN 0.284 8.477 8.190 0.005 0.000 0.466 87 I N 1.165 121.742 120.570 0.012 0.000 3.354 87 I HA 0.272 4.451 4.170 0.015 0.000 0.316 87 I C -0.204 175.922 176.117 0.015 0.000 1.182 87 I CA -1.565 59.745 61.300 0.017 0.000 0.942 87 I CB 1.025 39.040 38.000 0.025 0.000 1.299 87 I HN -0.152 8.064 8.210 0.010 0.000 0.473 88 L N -0.480 120.752 121.223 0.015 0.000 1.990 88 L HA -0.246 4.099 4.340 0.009 0.000 0.213 88 L C -0.059 176.819 176.870 0.014 0.000 1.072 88 L CA 2.310 57.157 54.840 0.012 0.000 0.755 88 L CB -0.406 41.660 42.059 0.011 0.000 0.889 88 L HN 0.150 8.390 8.230 0.016 0.000 0.432 89 K N -6.979 113.433 120.400 0.021 0.000 2.886 89 K HA 0.050 4.383 4.320 0.023 0.000 0.291 89 K C -1.788 174.836 176.600 0.041 0.000 1.057 89 K CA -0.982 55.321 56.287 0.025 0.000 0.797 89 K CB 0.697 33.209 32.500 0.020 0.000 1.490 89 K HN -0.822 7.442 8.250 0.023 0.000 0.365 90 L N 0.352 121.606 121.223 0.052 0.000 2.479 90 L HA -0.120 4.282 4.340 0.102 0.000 0.270 90 L C -0.168 176.754 176.870 0.087 0.000 1.236 90 L CA 1.012 55.905 54.840 0.089 0.000 0.823 90 L CB 0.398 42.518 42.059 0.100 0.000 1.098 90 L HN 0.020 8.276 8.230 0.043 0.000 0.500 91 D N -2.824 117.658 120.400 0.137 0.000 2.623 91 D HA 0.050 4.684 4.640 -0.009 0.000 0.252 91 D C -1.135 175.103 176.300 -0.103 0.000 1.294 91 D CA -0.042 53.972 54.000 0.025 0.000 0.824 91 D CB 0.621 41.425 40.800 0.007 0.000 1.070 91 D HN 0.130 8.640 8.370 0.233 0.000 0.487 92 Y N -1.790 118.545 120.300 0.059 0.000 2.705 92 Y HA 0.160 4.744 4.550 0.056 0.000 0.332 92 Y C -0.620 175.298 175.900 0.029 0.000 1.157 92 Y CA -0.836 57.300 58.100 0.060 0.000 1.091 92 Y CB 2.168 40.688 38.460 0.101 0.000 1.301 92 Y HN -0.794 7.554 8.280 0.221 0.065 0.488 93 S N -0.346 115.489 115.700 0.225 0.000 2.564 93 S HA 0.060 4.571 4.470 0.067 0.000 0.231 93 S C -1.029 173.598 174.600 0.045 0.000 1.067 93 S CA 0.725 58.980 58.200 0.091 0.000 0.908 93 S CB 1.244 64.472 63.200 0.046 0.000 0.809 93 S HN 0.408 8.920 8.310 0.337 0.000 0.491 94 D N -1.492 118.937 120.400 0.048 0.000 2.738 94 D HA 0.050 4.655 4.640 -0.058 0.000 0.308 94 D C -1.700 174.551 176.300 -0.081 0.000 1.311 94 D CA -0.231 53.707 54.000 -0.103 0.000 0.799 94 D CB 2.122 42.743 40.800 -0.298 0.000 1.332 94 D HN -0.798 7.659 8.370 0.145 0.000 0.441 95 F N -2.237 117.705 119.950 -0.015 0.000 2.370 95 F HA 0.501 5.150 4.527 -0.075 -0.167 0.324 95 F C -1.020 174.773 175.800 -0.011 0.000 1.116 95 F CA -1.716 56.258 58.000 -0.044 0.000 1.123 95 F CB 1.062 40.018 39.000 -0.074 0.000 1.238 95 F HN 0.196 8.072 8.300 -0.707 0.000 0.536 96 Q N -3.851 116.116 119.800 0.278 0.000 2.647 96 Q HA 0.265 4.740 4.340 0.224 0.000 0.283 96 Q C -1.962 174.149 176.000 0.185 0.000 0.943 96 Q CA -1.240 54.680 55.803 0.196 0.000 0.813 96 Q CB 3.334 32.131 28.738 0.099 0.000 1.477 96 Q HN -0.275 8.157 8.270 0.270 0.000 0.393 97 I N 0.644 121.299 120.570 0.141 0.000 2.359 97 I HA 0.064 4.308 4.170 0.124 0.000 0.294 97 I C -0.581 175.600 176.117 0.107 0.000 0.987 97 I CA -0.393 60.976 61.300 0.116 0.000 1.225 97 I CB 1.222 39.273 38.000 0.085 0.000 1.366 97 I HN 0.380 8.665 8.210 0.126 0.000 0.466 98 V N 8.289 128.278 119.914 0.125 0.000 2.409 98 V HA 0.197 4.355 4.120 0.064 0.000 0.291 98 V C -1.535 174.610 176.094 0.085 0.000 1.020 98 V CA -1.256 61.099 62.300 0.092 0.000 0.848 98 V CB 1.512 33.383 31.823 0.079 0.000 0.990 98 V HN 0.594 8.877 8.190 0.155 0.000 0.430 99 K N 0.000 120.436 120.400 0.061 0.000 2.780 99 K HA 0.000 4.363 4.320 0.072 0.000 0.191 99 K CA 0.000 56.322 56.287 0.059 0.000 0.838 99 K CB 0.000 32.530 32.500 0.051 0.000 1.064 99 K HN 0.000 8.279 8.250 0.049 0.000 0.543