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 2jo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQWKDICKI DDILPETGVC ALLGDEQVAI FRPYHSDQVF AISNIDPFFE DATA SEQUENCE SSVLSRGLIA EHQGELWVAS PLKKQRFRLS DGLCMEDEQF SVKHYEARVK DATA SEQUENCE DGVVQLRGGS 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 M HA 0.000 4.486 4.480 0.009 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 S N 3.258 118.941 115.700 -0.029 0.000 2.677 2 S HA 0.297 4.656 4.470 -0.184 0.000 0.283 2 S C -0.610 173.927 174.600 -0.106 0.000 1.159 2 S CA -0.292 57.837 58.200 -0.120 0.000 1.001 2 S CB 1.844 64.992 63.200 -0.087 0.000 1.032 2 S HN -0.004 8.310 8.310 0.007 0.000 0.487 3 Q N 5.063 124.753 119.800 -0.183 0.000 2.563 3 Q HA 0.207 4.547 4.340 0.000 0.000 0.232 3 Q C -1.178 174.742 176.000 -0.132 0.000 1.106 3 Q CA -1.713 54.035 55.803 -0.092 0.000 0.913 3 Q CB -1.098 27.603 28.738 -0.062 0.000 1.175 3 Q HN 0.512 8.640 8.270 -0.236 0.000 0.540 4 W N 5.094 126.391 121.300 -0.005 0.000 2.598 4 W HA -0.065 4.831 4.660 -0.010 -0.243 0.396 4 W C -0.173 176.335 176.519 -0.019 0.000 1.142 4 W CA -0.405 56.933 57.345 -0.011 0.000 1.568 4 W CB -0.739 28.716 29.460 -0.009 0.000 1.637 4 W HN 0.094 8.410 8.180 0.227 0.000 0.417 5 K N 4.843 125.319 120.400 0.127 0.000 2.297 5 K HA 0.077 4.438 4.320 0.069 0.000 0.286 5 K C -0.518 176.130 176.600 0.079 0.000 1.053 5 K CA -0.628 55.700 56.287 0.068 0.000 0.940 5 K CB 1.289 33.786 32.500 -0.004 0.000 1.019 5 K HN -0.109 8.170 8.250 0.048 0.000 0.475 6 D N 8.000 128.436 120.400 0.059 0.000 2.417 6 D HA -0.162 4.509 4.640 0.053 0.000 0.250 6 D C -0.533 175.775 176.300 0.013 0.000 1.166 6 D CA 1.638 55.661 54.000 0.039 0.000 0.881 6 D CB 0.289 41.102 40.800 0.023 0.000 1.164 6 D HN 0.437 8.839 8.370 0.055 0.000 0.467 7 I N 3.528 124.102 120.570 0.007 0.000 2.834 7 I HA 0.060 4.217 4.170 -0.022 0.000 0.239 7 I C -0.175 175.932 176.117 -0.016 0.000 1.073 7 I CA -0.142 61.150 61.300 -0.014 0.000 1.459 7 I CB 0.865 38.851 38.000 -0.023 0.000 1.288 7 I HN 0.561 8.782 8.210 0.019 0.000 0.455 8 C N -4.732 114.560 119.300 -0.013 0.000 3.259 8 C HA 0.269 4.720 4.460 -0.013 0.000 0.344 8 C C -1.943 173.039 174.990 -0.013 0.000 1.401 8 C CA -2.205 56.804 59.018 -0.015 0.000 1.219 8 C CB 2.071 29.798 27.740 -0.021 0.000 1.521 8 C HN -0.522 7.703 8.230 -0.009 0.000 0.455 9 K N -0.494 119.898 120.400 -0.013 0.000 2.270 9 K HA 0.061 4.510 4.320 -0.013 -0.136 0.276 9 K C 1.240 177.832 176.600 -0.013 0.000 1.023 9 K CA 0.476 56.755 56.287 -0.013 0.000 0.955 9 K CB 0.611 33.103 32.500 -0.012 0.000 0.975 9 K HN 0.318 8.560 8.250 -0.014 0.000 0.471 10 I N 4.102 124.664 120.570 -0.012 0.000 2.850 10 I HA -0.383 3.780 4.170 -0.011 0.000 0.266 10 I C -0.322 175.789 176.117 -0.011 0.000 1.257 10 I CA 1.853 63.146 61.300 -0.011 0.000 1.465 10 I CB 0.217 38.212 38.000 -0.009 0.000 1.091 10 I HN 0.721 8.814 8.210 -0.013 0.108 0.467 11 D N -1.032 119.361 120.400 -0.011 0.000 2.219 11 D HA -0.323 4.312 4.640 -0.009 0.000 0.205 11 D C 0.921 177.213 176.300 -0.013 0.000 0.970 11 D CA 2.860 56.853 54.000 -0.010 0.000 0.851 11 D CB -0.036 40.760 40.800 -0.008 0.000 0.943 11 D HN -0.026 8.272 8.370 -0.011 0.065 0.488 12 D N -1.939 118.452 120.400 -0.014 0.000 2.183 12 D HA -0.144 4.487 4.640 -0.014 0.000 0.203 12 D C 0.326 176.614 176.300 -0.019 0.000 0.969 12 D CA 1.866 55.856 54.000 -0.016 0.000 0.842 12 D CB 0.982 41.771 40.800 -0.018 0.000 0.957 12 D HN -0.352 7.864 8.370 -0.014 0.146 0.484 13 I N 1.146 121.704 120.570 -0.020 0.000 2.291 13 I HA -0.024 4.132 4.170 -0.022 0.000 0.292 13 I C -0.912 175.191 176.117 -0.023 0.000 1.064 13 I CA -0.785 60.503 61.300 -0.020 0.000 1.269 13 I CB -0.167 37.823 38.000 -0.017 0.000 1.418 13 I HN -0.968 7.102 8.210 -0.018 0.130 0.485 14 L N 7.414 128.622 121.223 -0.026 0.000 2.482 14 L HA 0.078 4.388 4.340 -0.051 0.000 0.273 14 L C -0.860 175.966 176.870 -0.073 0.000 1.228 14 L CA -1.002 53.811 54.840 -0.045 0.000 0.827 14 L CB -0.750 41.291 42.059 -0.031 0.000 1.099 14 L HN 0.213 8.431 8.230 -0.020 0.000 0.494 15 P HA -0.182 4.222 4.420 -0.280 -0.151 0.262 15 P C -1.087 176.133 177.300 -0.134 0.000 1.182 15 P CA 0.474 63.389 63.100 -0.308 0.000 0.761 15 P CB 0.224 31.465 31.700 -0.765 0.000 0.795 16 E N -0.235 119.935 120.200 -0.050 0.000 2.202 16 E HA -0.556 4.039 4.350 0.045 -0.217 0.169 16 E C -1.186 175.446 176.600 0.053 0.000 1.536 16 E CA 1.371 57.785 56.400 0.023 0.000 0.664 16 E CB -3.004 26.710 29.700 0.023 0.000 1.064 16 E HN -0.003 8.330 8.360 -0.046 0.000 0.327 17 T N -1.033 113.569 114.554 0.080 0.000 2.883 17 T HA 0.297 4.718 4.350 0.118 0.000 0.301 17 T C -2.011 172.777 174.700 0.146 0.000 1.158 17 T CA -1.107 61.053 62.100 0.099 0.000 1.007 17 T CB 4.127 73.017 68.868 0.037 0.000 1.186 17 T HN -0.305 7.981 8.240 0.077 0.000 0.499 18 G N 0.735 109.612 108.800 0.129 0.000 2.542 18 G HA2 0.852 4.917 3.960 -0.171 0.000 0.311 18 G HA3 0.852 4.706 3.960 -0.177 0.000 0.311 18 G C -1.993 172.785 174.900 -0.203 0.000 1.298 18 G CA -0.998 44.036 45.100 -0.110 0.000 0.973 18 G HN 0.183 8.551 8.290 0.130 0.000 0.487 19 V N -3.597 116.141 119.914 -0.294 0.000 3.040 19 V HA 0.536 4.564 4.120 -0.152 0.000 0.312 19 V C -2.377 173.572 176.094 -0.241 0.000 1.115 19 V CA -3.401 58.780 62.300 -0.199 0.000 0.998 19 V CB 3.784 35.535 31.823 -0.120 0.000 1.042 19 V HN 0.615 8.471 8.190 -0.379 0.106 0.433 20 C N 2.746 121.946 119.300 -0.166 0.000 2.330 20 C HA 0.816 5.338 4.460 -0.194 -0.178 0.344 20 C C -0.074 174.842 174.990 -0.123 0.000 1.273 20 C CA -2.321 56.605 59.018 -0.152 0.000 1.879 20 C CB 0.002 27.676 27.740 -0.109 0.000 2.376 20 C HN 0.249 8.404 8.230 -0.125 0.000 0.534 21 A N 7.170 129.909 122.820 -0.135 0.000 2.389 21 A HA 0.455 4.717 4.320 -0.096 0.000 0.293 21 A C -2.497 175.010 177.584 -0.128 0.000 1.186 21 A CA -1.931 50.035 52.037 -0.119 0.000 0.828 21 A CB 3.131 22.058 19.000 -0.122 0.000 1.369 21 A HN 1.091 9.033 8.150 -0.157 0.113 0.446 22 L N -1.669 119.485 121.223 -0.116 0.000 2.372 22 L HA 0.476 4.910 4.340 -0.129 -0.171 0.274 22 L C -0.722 176.068 176.870 -0.134 0.000 0.988 22 L CA -0.969 53.802 54.840 -0.116 0.000 0.833 22 L CB 2.022 44.034 42.059 -0.079 0.000 1.236 22 L HN 0.124 8.294 8.230 -0.101 0.000 0.410 23 L N 5.927 127.041 121.223 -0.182 0.000 2.360 23 L HA 0.217 4.471 4.340 -0.143 0.000 0.265 23 L C -0.173 176.626 176.870 -0.117 0.000 1.066 23 L CA -1.769 52.962 54.840 -0.182 0.000 0.929 23 L CB -0.326 41.541 42.059 -0.319 0.000 1.306 23 L HN 0.718 8.823 8.230 -0.209 0.000 0.434 24 G N 6.735 115.488 108.800 -0.078 0.000 2.889 24 G HA2 -0.465 3.470 3.960 -0.041 0.000 0.308 24 G HA3 -0.465 3.469 3.960 -0.043 0.000 0.308 24 G C -0.017 174.856 174.900 -0.045 0.000 1.248 24 G CA 1.418 46.487 45.100 -0.050 0.000 0.982 24 G HN 0.322 8.567 8.290 -0.075 0.000 0.571 25 D N 4.939 125.317 120.400 -0.036 0.000 2.433 25 D HA 0.154 4.774 4.640 -0.032 0.000 0.211 25 D C -1.157 175.125 176.300 -0.030 0.000 1.114 25 D CA -0.145 53.838 54.000 -0.028 0.000 0.837 25 D CB 1.027 41.819 40.800 -0.014 0.000 0.984 25 D HN 0.121 8.473 8.370 -0.030 0.000 0.505 26 E N 1.200 121.370 120.200 -0.051 0.000 2.130 26 E HA 0.211 4.557 4.350 -0.007 0.000 0.284 26 E C -1.155 175.378 176.600 -0.112 0.000 1.018 26 E CA -1.405 54.961 56.400 -0.056 0.000 0.817 26 E CB -0.041 29.623 29.700 -0.060 0.000 1.078 26 E HN -0.403 7.748 8.360 -0.065 0.170 0.396 27 Q N 6.116 125.875 119.800 -0.068 0.000 2.348 27 Q HA 0.243 4.691 4.340 -0.104 -0.170 0.251 27 Q C -0.905 175.034 176.000 -0.102 0.000 1.113 27 Q CA 0.066 55.819 55.803 -0.083 0.000 0.902 27 Q CB 0.324 29.034 28.738 -0.047 0.000 1.333 27 Q HN 0.521 8.773 8.270 -0.029 0.000 0.457 28 V N 5.040 124.846 119.914 -0.181 0.000 2.481 28 V HA 0.336 4.507 4.120 -0.112 -0.118 0.286 28 V C -1.586 174.411 176.094 -0.162 0.000 1.042 28 V CA -1.643 60.536 62.300 -0.202 0.000 0.928 28 V CB 1.320 32.899 31.823 -0.407 0.000 0.986 28 V HN 0.501 8.574 8.190 -0.194 0.000 0.462 29 A N 8.076 130.817 122.820 -0.131 0.000 2.260 29 A HA 0.594 4.841 4.320 -0.366 -0.146 0.312 29 A C -1.114 176.232 177.584 -0.396 0.000 1.321 29 A CA -1.714 50.122 52.037 -0.334 0.000 0.928 29 A CB 0.886 19.686 19.000 -0.334 0.000 1.158 29 A HN 1.180 9.206 8.150 -0.023 0.110 0.542 30 I N 4.786 125.114 120.570 -0.404 0.000 2.291 30 I HA 0.163 4.436 4.170 -0.062 -0.141 0.292 30 I C -1.204 174.721 176.117 -0.319 0.000 1.064 30 I CA -0.390 60.774 61.300 -0.226 0.000 1.269 30 I CB 0.207 38.134 38.000 -0.123 0.000 1.418 30 I HN 0.948 8.829 8.210 -0.386 0.097 0.485 31 F N 8.203 128.213 119.950 0.099 0.000 2.388 31 F HA 0.405 5.113 4.527 0.063 -0.144 0.358 31 F C -1.211 174.659 175.800 0.117 0.000 1.122 31 F CA -1.575 56.485 58.000 0.100 0.000 1.056 31 F CB 1.775 40.847 39.000 0.120 0.000 1.155 31 F HN 1.133 9.576 8.300 0.238 0.000 0.461 32 R N 4.204 124.840 120.500 0.226 0.000 2.230 32 R HA 0.604 5.047 4.340 0.172 0.000 0.337 32 R C -1.942 174.456 176.300 0.164 0.000 1.063 32 R CA -3.215 52.984 56.100 0.166 0.000 0.935 32 R CB 1.897 32.247 30.300 0.083 0.000 1.121 32 R HN 0.613 8.989 8.270 0.177 0.000 0.486 33 P HA 0.194 4.610 4.420 -0.006 0.000 0.262 33 P C -1.406 175.744 177.300 -0.250 0.000 1.304 33 P CA 0.393 63.473 63.100 -0.034 0.000 0.859 33 P CB 0.240 31.905 31.700 -0.059 0.000 1.310 34 Y N -2.452 117.943 120.300 0.158 0.000 2.974 34 Y HA 0.186 4.887 4.550 0.252 0.000 0.310 34 Y C 0.409 176.413 175.900 0.174 0.000 1.526 34 Y CA -1.975 56.243 58.100 0.196 0.000 1.087 34 Y CB 2.640 41.199 38.460 0.163 0.000 1.404 34 Y HN -0.721 7.604 8.280 0.217 0.085 0.491 35 H N -1.198 118.029 119.070 0.262 0.000 2.654 35 H HA -0.043 4.582 4.556 0.115 0.000 0.264 35 H C 0.600 175.985 175.328 0.096 0.000 0.954 35 H CA 0.672 56.802 56.048 0.137 0.000 1.199 35 H CB 0.710 30.535 29.762 0.104 0.000 1.446 35 H HN 0.403 9.073 8.280 0.650 0.000 0.516 36 S N 1.181 117.011 115.700 0.217 0.000 2.546 36 S HA 0.049 4.565 4.470 0.077 0.000 0.265 36 S C 0.090 174.728 174.600 0.064 0.000 1.190 36 S CA 0.447 58.701 58.200 0.090 0.000 1.014 36 S CB 0.985 64.188 63.200 0.004 0.000 1.087 36 S HN -0.269 8.173 8.310 0.290 0.042 0.525 37 D N -2.661 117.746 120.400 0.012 0.000 2.336 37 D HA -0.134 4.506 4.640 -0.001 0.000 0.229 37 D C -0.766 175.511 176.300 -0.038 0.000 1.061 37 D CA 0.537 54.530 54.000 -0.012 0.000 0.875 37 D CB -0.320 40.461 40.800 -0.031 0.000 0.904 37 D HN 0.276 8.643 8.370 -0.006 0.000 0.525 38 Q N -0.441 119.349 119.800 -0.016 0.000 2.323 38 Q HA -0.005 4.223 4.340 -0.186 0.000 0.257 38 Q C -1.015 174.921 176.000 -0.106 0.000 1.022 38 Q CA -0.069 55.684 55.803 -0.083 0.000 0.919 38 Q CB -0.095 28.661 28.738 0.030 0.000 1.220 38 Q HN -0.261 7.919 8.270 0.030 0.107 0.427 39 V N -1.847 117.875 119.914 -0.320 0.000 2.962 39 V HA 0.640 4.853 4.120 -0.037 -0.116 0.313 39 V C -1.774 174.040 176.094 -0.467 0.000 1.099 39 V CA -2.447 59.724 62.300 -0.216 0.000 0.971 39 V CB 3.079 34.873 31.823 -0.047 0.000 1.028 39 V HN -0.324 7.637 8.190 -0.382 0.000 0.430 40 F N 0.878 120.954 119.950 0.210 0.000 2.588 40 F HA 0.405 5.083 4.527 0.252 0.000 0.314 40 F C -1.990 173.970 175.800 0.267 0.000 1.069 40 F CA -1.679 56.469 58.000 0.247 0.000 0.931 40 F CB 4.571 43.707 39.000 0.225 0.000 1.260 40 F HN 0.650 9.126 8.300 0.294 0.000 0.465 41 A N 0.188 123.299 122.820 0.485 0.000 2.359 41 A HA 1.096 5.825 4.320 0.294 -0.232 0.303 41 A C -1.880 175.977 177.584 0.456 0.000 1.066 41 A CA -1.726 50.526 52.037 0.359 0.000 0.730 41 A CB 2.561 21.693 19.000 0.220 0.000 1.211 41 A HN 0.380 8.876 8.150 0.577 0.000 0.439 42 I N -2.911 117.902 120.570 0.406 0.000 3.457 42 I HA 0.861 5.401 4.170 0.411 -0.123 0.307 42 I C -1.252 175.056 176.117 0.318 0.000 1.138 42 I CA -3.050 58.476 61.300 0.378 0.000 0.974 42 I CB 4.009 42.185 38.000 0.293 0.000 1.324 42 I HN 0.566 8.982 8.210 0.342 0.000 0.485 43 S N -0.051 115.802 115.700 0.256 0.000 2.533 43 S HA -0.228 4.389 4.470 0.246 0.000 0.282 43 S C 0.146 174.779 174.600 0.054 0.000 1.304 43 S CA 1.235 59.546 58.200 0.184 0.000 1.063 43 S CB 0.604 63.897 63.200 0.155 0.000 0.881 43 S HN -0.028 8.416 8.310 0.224 0.000 0.493 44 N N 7.602 126.313 118.700 0.019 0.000 2.463 44 N HA -0.062 4.657 4.740 -0.035 0.000 0.181 44 N C -1.269 174.228 175.510 -0.021 0.000 1.078 44 N CA 1.143 54.175 53.050 -0.030 0.000 0.902 44 N CB 0.992 39.441 38.487 -0.064 0.000 0.970 44 N HN 0.458 8.855 8.380 0.028 0.000 0.451 45 I N -2.585 117.991 120.570 0.009 0.000 2.465 45 I HA 0.555 5.004 4.170 0.040 -0.256 0.291 45 I C -1.683 174.479 176.117 0.074 0.000 1.014 45 I CA -1.856 59.468 61.300 0.039 0.000 1.093 45 I CB 3.672 41.699 38.000 0.045 0.000 1.267 45 I HN -0.875 7.301 8.210 0.027 0.050 0.431 46 D N 6.065 126.545 120.400 0.134 0.000 2.225 46 D HA 0.419 5.193 4.640 0.223 0.000 0.249 46 D C -1.089 175.339 176.300 0.213 0.000 1.052 46 D CA -2.358 51.786 54.000 0.241 0.000 0.909 46 D CB 0.929 41.997 40.800 0.446 0.000 1.186 46 D HN -0.127 8.329 8.370 0.143 0.000 0.431 47 P HA 0.119 4.592 4.420 0.088 0.000 0.252 47 P C -0.964 176.428 177.300 0.154 0.000 1.218 47 P CA 0.824 64.003 63.100 0.132 0.000 0.807 47 P CB 0.174 31.923 31.700 0.082 0.000 1.072 48 F N -1.508 118.503 119.950 0.102 0.000 2.222 48 F HA -0.046 4.504 4.527 0.039 0.000 0.285 48 F C 0.564 176.456 175.800 0.154 0.000 1.068 48 F CA 2.091 60.153 58.000 0.104 0.000 1.265 48 F CB 1.357 40.437 39.000 0.133 0.000 1.087 48 F HN -0.595 8.037 8.300 0.408 -0.086 0.511 49 F N -3.238 116.847 119.950 0.224 0.000 2.622 49 F HA 0.062 4.579 4.527 -0.017 0.000 0.288 49 F C -1.281 174.562 175.800 0.072 0.000 1.120 49 F CA 1.408 59.481 58.000 0.121 0.000 1.423 49 F CB 2.391 41.535 39.000 0.241 0.000 1.127 49 F HN -0.028 9.072 8.300 0.602 -0.439 0.588 50 E N -0.979 119.379 120.200 0.263 0.000 3.726 50 E HA -0.374 4.314 4.350 0.157 -0.244 0.165 50 E C -1.678 175.045 176.600 0.206 0.000 1.525 50 E CA 0.551 57.041 56.400 0.150 0.000 0.867 50 E CB -1.937 27.770 29.700 0.011 0.000 1.077 50 E HN -0.166 8.857 8.360 0.356 -0.449 0.378 51 S N 3.151 119.003 115.700 0.253 0.000 2.420 51 S HA 0.209 4.805 4.470 0.211 0.000 0.313 51 S C 0.599 175.270 174.600 0.118 0.000 1.079 51 S CA -0.536 57.790 58.200 0.210 0.000 1.104 51 S CB 1.056 64.398 63.200 0.236 0.000 0.969 51 S HN 0.372 9.163 8.310 0.275 -0.315 0.471 52 S N 5.018 120.770 115.700 0.085 0.000 2.383 52 S HA -0.191 4.305 4.470 0.043 0.000 0.229 52 S C -0.890 173.731 174.600 0.034 0.000 1.030 52 S CA 2.683 60.912 58.200 0.049 0.000 1.002 52 S CB 0.040 63.261 63.200 0.035 0.000 0.829 52 S HN 0.549 8.914 8.310 0.092 0.000 0.467 53 V N -5.221 114.719 119.914 0.043 0.000 2.483 53 V HA 0.189 4.528 4.120 0.006 -0.215 0.297 53 V C -1.301 174.825 176.094 0.052 0.000 1.027 53 V CA -1.543 60.773 62.300 0.027 0.000 0.855 53 V CB 1.338 33.172 31.823 0.018 0.000 0.995 53 V HN -0.771 7.446 8.190 0.061 0.010 0.424 54 L N 2.990 124.239 121.223 0.042 0.000 2.529 54 L HA 0.165 4.561 4.340 0.093 0.000 0.223 54 L C 0.816 177.845 176.870 0.264 0.000 1.113 54 L CA 0.497 55.397 54.840 0.100 0.000 0.861 54 L CB 0.063 42.102 42.059 -0.032 0.000 1.012 54 L HN 0.019 8.414 8.230 0.008 -0.160 0.461 55 S N -2.561 113.207 115.700 0.113 0.000 2.603 55 S HA -0.223 4.356 4.470 0.181 0.000 0.229 55 S C -0.492 174.178 174.600 0.117 0.000 0.972 55 S CA 1.901 60.136 58.200 0.060 0.000 0.935 55 S CB -0.165 62.944 63.200 -0.151 0.000 0.769 55 S HN -0.814 7.639 8.310 0.023 -0.129 0.536 56 R N 0.856 121.426 120.500 0.117 0.000 3.179 56 R HA 0.068 4.456 4.340 0.081 0.000 0.317 56 R C -0.926 175.441 176.300 0.112 0.000 1.331 56 R CA -0.595 55.561 56.100 0.094 0.000 1.184 56 R CB -0.484 29.857 30.300 0.069 0.000 1.408 56 R HN -0.770 7.470 8.270 0.119 0.101 0.598 57 G N -2.443 106.449 108.800 0.152 0.000 2.605 57 G HA2 0.458 4.485 3.960 0.096 0.000 0.296 57 G HA3 0.458 4.544 3.960 0.132 -0.047 0.296 57 G C -1.923 173.044 174.900 0.110 0.000 1.304 57 G CA -1.038 44.136 45.100 0.124 0.000 0.941 57 G HN -0.726 7.600 8.290 0.207 0.089 0.475 58 L N 0.124 121.389 121.223 0.071 0.000 2.322 58 L HA 0.464 4.844 4.340 0.067 0.000 0.279 58 L C -0.146 176.742 176.870 0.031 0.000 1.036 58 L CA -2.189 52.683 54.840 0.054 0.000 0.807 58 L CB 1.750 43.835 42.059 0.043 0.000 1.226 58 L HN 0.107 8.375 8.230 0.064 0.000 0.433 59 I N 2.582 123.165 120.570 0.022 0.000 2.371 59 I HA 0.162 4.484 4.170 -0.025 -0.167 0.290 59 I C -0.301 175.830 176.117 0.023 0.000 1.028 59 I CA -0.077 61.220 61.300 -0.005 0.000 1.345 59 I CB 0.499 38.480 38.000 -0.032 0.000 1.407 59 I HN 0.309 8.541 8.210 0.037 0.000 0.501 60 A N 8.722 131.576 122.820 0.057 0.000 2.515 60 A HA 0.390 4.745 4.320 0.058 0.000 0.298 60 A C -2.238 175.442 177.584 0.160 0.000 1.059 60 A CA -1.306 50.778 52.037 0.079 0.000 0.698 60 A CB 3.098 22.131 19.000 0.054 0.000 1.289 60 A HN 0.995 9.081 8.150 0.078 0.111 0.404 61 E N 1.484 121.774 120.200 0.150 0.000 2.319 61 E HA 0.743 5.482 4.350 0.291 -0.214 0.268 61 E C -0.411 176.365 176.600 0.292 0.000 1.050 61 E CA -0.585 55.949 56.400 0.223 0.000 0.878 61 E CB 1.332 31.111 29.700 0.132 0.000 1.066 61 E HN 0.348 8.770 8.360 0.103 0.000 0.406 62 H N 1.652 120.869 119.070 0.246 0.000 3.137 62 H HA 0.019 4.592 4.556 0.028 0.000 0.336 62 H C -1.148 174.316 175.328 0.225 0.000 1.055 62 H CA 0.395 56.490 56.048 0.079 0.000 1.349 62 H CB 2.269 31.875 29.762 -0.261 0.000 1.939 62 H HN 0.197 8.802 8.280 0.542 0.000 0.487 63 Q N 2.957 122.635 119.800 -0.203 0.000 2.374 63 Q HA -0.236 4.008 4.340 -0.160 0.000 0.218 63 Q C -0.323 175.697 176.000 0.033 0.000 0.691 63 Q CA 1.258 57.025 55.803 -0.061 0.000 1.340 63 Q CB -1.523 27.273 28.738 0.096 0.000 1.498 63 Q HN 1.000 8.957 8.270 -0.523 0.000 0.739 64 G N -4.892 103.942 108.800 0.056 0.000 2.157 64 G HA2 -0.313 3.683 3.960 0.059 0.000 0.239 64 G HA3 -0.313 3.671 3.960 0.040 0.000 0.239 64 G C -1.131 173.815 174.900 0.077 0.000 0.982 64 G CA 0.064 45.201 45.100 0.061 0.000 0.650 64 G HN 0.024 8.281 8.290 0.054 0.065 0.527 65 E N -0.222 120.054 120.200 0.126 0.000 2.235 65 E HA 0.322 4.638 4.350 -0.057 0.000 0.265 65 E C -1.853 174.729 176.600 -0.029 0.000 0.940 65 E CA -1.850 54.544 56.400 -0.010 0.000 0.819 65 E CB 2.697 32.328 29.700 -0.115 0.000 1.206 65 E HN -0.654 7.673 8.360 0.229 0.170 0.409 66 L N 0.303 121.374 121.223 -0.254 0.000 2.257 66 L HA 0.113 4.448 4.340 -0.008 0.000 0.290 66 L C -1.364 175.290 176.870 -0.361 0.000 1.044 66 L CA -0.542 54.180 54.840 -0.195 0.000 0.810 66 L CB 0.171 42.101 42.059 -0.215 0.000 1.193 66 L HN 0.538 8.562 8.230 -0.343 0.000 0.425 67 W N 3.314 124.554 121.300 -0.098 0.000 2.587 67 W HA 0.529 5.328 4.660 -0.109 -0.205 0.324 67 W C -1.274 175.171 176.519 -0.123 0.000 1.040 67 W CA -1.581 55.704 57.345 -0.101 0.000 1.222 67 W CB 2.361 31.777 29.460 -0.073 0.000 1.381 67 W HN 0.951 9.297 8.180 0.276 0.000 0.483 68 V N 3.807 123.746 119.914 0.042 0.000 2.364 68 V HA 0.526 4.770 4.120 -0.055 -0.157 0.272 68 V C -2.051 174.110 176.094 0.113 0.000 1.036 68 V CA -2.101 60.164 62.300 -0.059 0.000 0.880 68 V CB 1.981 33.525 31.823 -0.466 0.000 0.991 68 V HN 0.898 9.001 8.190 0.033 0.107 0.460 69 A N 9.204 132.073 122.820 0.082 0.000 2.260 69 A HA 0.868 5.500 4.320 0.101 -0.251 0.314 69 A C -1.035 176.603 177.584 0.090 0.000 1.257 69 A CA -2.510 49.574 52.037 0.079 0.000 0.871 69 A CB 2.321 21.333 19.000 0.020 0.000 1.166 69 A HN 1.232 9.302 8.150 0.049 0.109 0.522 70 S N 5.313 121.086 115.700 0.122 0.000 2.439 70 S HA 0.399 4.937 4.470 0.113 0.000 0.282 70 S C -0.940 173.691 174.600 0.052 0.000 1.170 70 S CA -2.771 55.496 58.200 0.113 0.000 1.054 70 S CB -0.653 62.651 63.200 0.172 0.000 0.956 70 S HN 0.405 8.803 8.310 0.147 0.000 0.490 71 P HA -0.045 4.382 4.420 0.012 0.000 0.234 71 P C 0.049 177.365 177.300 0.027 0.000 1.167 71 P CA 0.765 63.882 63.100 0.028 0.000 0.763 71 P CB 0.241 31.962 31.700 0.036 0.000 0.835 72 L N -2.762 118.486 121.223 0.042 0.000 2.083 72 L HA -0.241 4.142 4.340 0.071 0.000 0.209 72 L C 0.870 177.741 176.870 0.002 0.000 1.083 72 L CA 2.416 57.291 54.840 0.057 0.000 0.752 72 L CB -0.252 41.876 42.059 0.115 0.000 0.899 72 L HN -0.244 7.944 8.230 0.056 0.076 0.433 73 K N -4.138 116.213 120.400 -0.081 0.000 2.747 73 K HA 0.221 4.486 4.320 -0.092 0.000 0.314 73 K C -0.993 175.532 176.600 -0.125 0.000 1.023 73 K CA -0.439 55.756 56.287 -0.154 0.000 1.011 73 K CB 1.807 34.063 32.500 -0.407 0.000 3.476 73 K HN -0.453 7.752 8.250 -0.060 0.008 1.179 74 K N -1.022 119.277 120.400 -0.169 0.000 2.761 74 K HA 0.128 4.382 4.320 -0.110 0.000 0.196 74 K C -1.150 175.352 176.600 -0.163 0.000 1.134 74 K CA -0.659 55.542 56.287 -0.143 0.000 1.082 74 K CB 0.926 33.338 32.500 -0.148 0.000 0.768 74 K HN 0.012 8.116 8.250 -0.243 0.000 0.475 75 Q N 0.252 119.966 119.800 -0.145 0.000 2.289 75 Q HA -0.208 4.145 4.340 -0.265 -0.172 0.273 75 Q C -0.734 175.202 176.000 -0.107 0.000 1.029 75 Q CA 0.893 56.597 55.803 -0.165 0.000 0.896 75 Q CB 0.499 29.227 28.738 -0.017 0.000 1.182 75 Q HN -0.173 8.016 8.270 -0.134 0.000 0.385 76 R N 3.378 123.731 120.500 -0.244 0.000 2.409 76 R HA 0.692 5.341 4.340 0.119 -0.239 0.313 76 R C -1.377 174.919 176.300 -0.005 0.000 0.953 76 R CA -1.591 54.493 56.100 -0.027 0.000 0.849 76 R CB 2.654 32.902 30.300 -0.086 0.000 1.171 76 R HN 0.991 9.638 8.270 -0.364 -0.595 0.458 77 F N 3.254 123.309 119.950 0.175 0.000 2.411 77 F HA 0.235 4.834 4.527 0.121 0.000 0.352 77 F C -0.709 175.017 175.800 -0.123 0.000 1.123 77 F CA -1.641 56.398 58.000 0.065 0.000 1.044 77 F CB 1.812 40.801 39.000 -0.018 0.000 1.135 77 F HN 0.679 9.255 8.300 0.460 0.000 0.461 78 R N 5.097 125.427 120.500 -0.284 0.000 2.351 78 R HA 0.093 3.920 4.340 -1.169 -0.189 0.318 78 R C -0.009 175.979 176.300 -0.519 0.000 1.055 78 R CA 0.239 55.811 56.100 -0.880 0.000 0.968 78 R CB 0.158 29.675 30.300 -1.306 0.000 0.974 78 R HN 0.676 8.716 8.270 -0.177 0.124 0.439 79 L N 6.012 126.915 121.223 -0.534 0.000 2.395 79 L HA -0.148 4.027 4.340 -0.274 0.000 0.218 79 L C 1.242 177.621 176.870 -0.818 0.000 1.130 79 L CA 1.534 56.090 54.840 -0.472 0.000 0.826 79 L CB -0.257 41.575 42.059 -0.377 0.000 0.941 79 L HN 0.715 8.587 8.230 -0.597 0.000 0.451 80 S N -2.221 112.988 115.700 -0.819 0.000 2.387 80 S HA -0.368 3.371 4.470 -1.219 0.000 0.230 80 S C 0.264 174.489 174.600 -0.625 0.000 1.035 80 S CA 2.545 60.252 58.200 -0.823 0.000 1.014 80 S CB 0.179 63.077 63.200 -0.503 0.000 0.836 80 S HN 0.146 7.982 8.310 -0.710 0.049 0.466 81 D N -4.479 115.596 120.400 -0.541 0.000 2.690 81 D HA 0.064 4.071 4.640 -1.055 0.000 0.235 81 D C -1.457 174.551 176.300 -0.487 0.000 1.327 81 D CA 0.489 54.092 54.000 -0.663 0.000 1.264 81 D CB 2.645 43.181 40.800 -0.440 0.000 1.574 81 D HN -0.814 7.247 8.370 -0.499 0.009 0.421 82 G N -1.942 106.700 108.800 -0.263 0.000 3.829 82 G HA2 -0.105 3.924 3.960 -0.012 0.000 0.226 82 G HA3 -0.105 3.856 3.960 0.001 0.000 0.226 82 G C -2.427 172.464 174.900 -0.015 0.000 1.243 82 G CA -0.092 44.970 45.100 -0.063 0.000 1.211 82 G HN -0.540 7.573 8.290 -0.293 0.000 0.641 83 L N 0.573 121.726 121.223 -0.117 0.000 2.334 83 L HA 0.366 4.699 4.340 -0.011 0.000 0.286 83 L C -1.256 175.609 176.870 -0.008 0.000 1.108 83 L CA -1.409 53.390 54.840 -0.068 0.000 0.875 83 L CB 1.011 42.999 42.059 -0.118 0.000 1.246 83 L HN -0.536 7.553 8.230 -0.235 0.000 0.439 84 C N 8.559 127.866 119.300 0.013 0.000 2.566 84 C HA 0.252 4.813 4.460 -0.169 -0.203 0.393 84 C C 0.973 175.933 174.990 -0.051 0.000 1.309 84 C CA -0.879 58.041 59.018 -0.163 0.000 1.801 84 C CB 0.655 28.105 27.740 -0.484 0.000 2.493 84 C HN 0.343 8.604 8.230 0.052 0.000 0.575 85 M N 9.478 129.103 119.600 0.043 0.000 2.446 85 M HA -0.261 4.263 4.480 0.073 0.000 0.263 85 M C -0.144 176.069 176.300 -0.146 0.000 1.066 85 M CA 1.959 57.244 55.300 -0.026 0.000 1.087 85 M CB 0.113 32.570 32.600 -0.238 0.000 1.406 85 M HN 0.743 9.097 8.290 0.106 0.000 0.459 86 E N -2.521 117.550 120.200 -0.216 0.000 2.276 86 E HA 0.017 4.241 4.350 -0.211 0.000 0.193 86 E C 0.417 176.883 176.600 -0.225 0.000 0.983 86 E CA 1.315 57.573 56.400 -0.237 0.000 0.861 86 E CB 0.303 29.834 29.700 -0.282 0.000 0.817 86 E HN -0.500 7.642 8.360 -0.275 0.054 0.485 87 D N -2.287 118.014 120.400 -0.165 0.000 2.402 87 D HA 0.215 4.812 4.640 -0.073 0.000 0.216 87 D C 0.717 177.028 176.300 0.018 0.000 1.128 87 D CA -0.126 53.845 54.000 -0.048 0.000 0.833 87 D CB 0.714 41.530 40.800 0.027 0.000 0.971 87 D HN -0.492 7.644 8.370 -0.180 0.126 0.503 88 E N -0.604 119.573 120.200 -0.040 0.000 2.339 88 E HA -0.294 4.054 4.350 -0.004 0.000 0.201 88 E C 0.997 177.549 176.600 -0.080 0.000 1.015 88 E CA 1.826 58.206 56.400 -0.033 0.000 0.841 88 E CB -1.611 28.072 29.700 -0.030 0.000 0.754 88 E HN -0.344 7.893 8.360 -0.073 0.079 0.508 89 Q N -1.829 117.881 119.800 -0.149 0.000 2.119 89 Q HA -0.222 3.940 4.340 -0.296 0.000 0.201 89 Q C 1.121 176.836 176.000 -0.476 0.000 0.972 89 Q CA 2.220 57.797 55.803 -0.377 0.000 0.847 89 Q CB -0.079 28.299 28.738 -0.599 0.000 0.903 89 Q HN 0.210 8.355 8.270 -0.108 0.059 0.433 90 F N -3.300 116.645 119.950 -0.008 0.000 2.537 90 F HA 0.011 4.546 4.527 0.014 0.000 0.277 90 F C -0.605 175.206 175.800 0.018 0.000 1.013 90 F CA 0.728 58.736 58.000 0.014 0.000 1.332 90 F CB 1.319 40.340 39.000 0.034 0.000 1.108 90 F HN 0.181 8.434 8.300 0.104 0.110 0.679 91 S N -3.286 112.544 115.700 0.216 0.000 3.161 91 S HA -0.323 4.220 4.470 0.122 0.000 0.856 91 S C -0.733 173.966 174.600 0.165 0.000 1.047 91 S CA 1.519 59.803 58.200 0.140 0.000 1.225 91 S CB 0.053 63.296 63.200 0.072 0.000 0.864 91 S HN -0.240 8.387 8.310 0.247 -0.169 0.251 92 V N -2.072 117.947 119.914 0.175 0.000 3.134 92 V HA 0.174 4.399 4.120 0.175 0.000 0.313 92 V C -0.754 175.413 176.094 0.122 0.000 1.069 92 V CA -2.352 60.060 62.300 0.187 0.000 1.048 92 V CB 1.255 33.249 31.823 0.286 0.000 1.119 92 V HN -0.071 8.223 8.190 0.173 0.000 0.461 93 K N 0.290 120.743 120.400 0.089 0.000 2.447 93 K HA -0.152 4.127 4.320 -0.068 0.000 0.281 93 K C -1.016 175.567 176.600 -0.028 0.000 1.031 93 K CA 0.626 56.895 56.287 -0.029 0.000 1.019 93 K CB 0.105 32.584 32.500 -0.035 0.000 0.918 93 K HN 0.216 8.535 8.250 0.115 0.000 0.476 94 H N 5.124 124.035 119.070 -0.265 0.000 2.489 94 H HA 0.268 4.933 4.556 -0.015 -0.117 0.343 94 H C -1.228 173.874 175.328 -0.376 0.000 1.086 94 H CA -1.422 54.525 56.048 -0.169 0.000 1.198 94 H CB 2.704 32.436 29.762 -0.050 0.000 1.490 94 H HN -0.053 8.135 8.280 -0.152 0.000 0.504 95 Y N 4.073 124.177 120.300 -0.326 0.000 2.509 95 Y HA 0.159 4.484 4.550 -0.376 0.000 0.341 95 Y C -1.440 174.176 175.900 -0.474 0.000 1.038 95 Y CA -1.063 56.815 58.100 -0.370 0.000 1.089 95 Y CB 3.014 41.376 38.460 -0.163 0.000 1.241 95 Y HN 0.754 8.972 8.280 0.081 0.110 0.468 96 E N 0.321 120.402 120.200 -0.199 0.000 2.227 96 E HA 0.241 4.586 4.350 -0.008 0.000 0.282 96 E C -1.566 175.118 176.600 0.140 0.000 1.015 96 E CA -1.428 54.944 56.400 -0.047 0.000 0.823 96 E CB 2.487 32.171 29.700 -0.026 0.000 1.081 96 E HN 0.048 8.292 8.360 -0.193 0.000 0.396 97 A N 5.190 128.157 122.820 0.245 0.000 2.356 97 A HA 1.006 5.778 4.320 0.340 -0.247 0.310 97 A C -1.436 176.271 177.584 0.204 0.000 1.075 97 A CA -1.487 50.701 52.037 0.252 0.000 0.746 97 A CB 2.809 21.890 19.000 0.135 0.000 1.221 97 A HN 0.328 8.612 8.150 0.224 0.000 0.443 98 R N 1.956 122.572 120.500 0.193 0.000 2.795 98 R HA 0.410 4.732 4.340 -0.031 0.000 0.275 98 R C -1.869 174.400 176.300 -0.051 0.000 0.981 98 R CA -1.761 54.326 56.100 -0.022 0.000 0.917 98 R CB 3.046 33.191 30.300 -0.259 0.000 1.202 98 R HN 0.489 8.941 8.270 0.304 0.000 0.469 99 V N 2.948 122.815 119.914 -0.078 0.000 2.304 99 V HA 0.177 4.433 4.120 -0.046 -0.163 0.262 99 V C -0.634 175.405 176.094 -0.092 0.000 1.061 99 V CA -0.680 61.581 62.300 -0.065 0.000 0.872 99 V CB -1.045 30.748 31.823 -0.049 0.000 1.077 99 V HN 0.422 8.560 8.190 -0.087 0.000 0.480 100 K N 7.773 128.114 120.400 -0.099 0.000 2.281 100 K HA 0.125 4.369 4.320 -0.126 0.000 0.272 100 K C -0.205 176.352 176.600 -0.073 0.000 1.048 100 K CA -0.721 55.497 56.287 -0.114 0.000 0.898 100 K CB 0.931 33.338 32.500 -0.154 0.000 1.128 100 K HN 0.786 8.900 8.250 -0.080 0.088 0.460 101 D N 7.380 127.741 120.400 -0.065 0.000 3.012 101 D HA -0.286 4.328 4.640 -0.043 0.000 0.222 101 D C -0.372 175.907 176.300 -0.035 0.000 1.167 101 D CA 1.297 55.270 54.000 -0.046 0.000 0.854 101 D CB -1.226 39.549 40.800 -0.042 0.000 1.107 101 D HN 0.954 9.281 8.370 -0.072 0.000 0.421 102 G N -6.033 102.745 108.800 -0.037 0.000 2.157 102 G HA2 -0.443 3.502 3.960 -0.026 0.000 0.248 102 G HA3 -0.443 3.504 3.960 -0.022 0.000 0.248 102 G C -1.363 173.523 174.900 -0.024 0.000 0.979 102 G CA 0.305 45.389 45.100 -0.027 0.000 0.650 102 G HN 0.289 8.522 8.290 -0.045 0.031 0.529 103 V N 0.886 120.783 119.914 -0.028 0.000 2.459 103 V HA 0.253 4.481 4.120 -0.015 -0.117 0.295 103 V C -0.854 175.231 176.094 -0.014 0.000 1.029 103 V CA -0.837 61.451 62.300 -0.019 0.000 0.874 103 V CB 2.050 33.863 31.823 -0.017 0.000 0.985 103 V HN -0.279 7.682 8.190 -0.038 0.206 0.438 104 V N 8.537 128.449 119.914 -0.002 0.000 2.470 104 V HA 0.129 4.433 4.120 0.012 -0.177 0.276 104 V C -0.978 175.145 176.094 0.049 0.000 1.040 104 V CA 0.683 62.992 62.300 0.015 0.000 1.008 104 V CB -0.517 31.310 31.823 0.007 0.000 0.990 104 V HN 1.099 9.183 8.190 -0.005 0.102 0.477 105 Q N 6.365 126.229 119.800 0.107 0.000 2.342 105 Q HA 0.872 5.517 4.340 0.155 -0.211 0.267 105 Q C -1.094 175.122 176.000 0.361 0.000 1.038 105 Q CA -2.101 53.839 55.803 0.228 0.000 0.832 105 Q CB 4.086 32.995 28.738 0.285 0.000 1.323 105 Q HN 0.826 9.150 8.270 0.091 0.000 0.448 106 L N 1.490 122.849 121.223 0.227 0.000 2.329 106 L HA 0.959 5.587 4.340 0.116 -0.219 0.279 106 L C -1.330 175.406 176.870 -0.223 0.000 1.014 106 L CA -1.617 53.252 54.840 0.047 0.000 0.814 106 L CB 2.753 44.767 42.059 -0.075 0.000 1.257 106 L HN 0.107 8.434 8.230 0.163 0.000 0.424 107 R N 1.858 122.011 120.500 -0.578 0.000 2.534 107 R HA 0.584 4.658 4.340 -0.717 -0.164 0.301 107 R C -1.159 174.938 176.300 -0.339 0.000 0.961 107 R CA -1.916 53.671 56.100 -0.854 0.000 0.871 107 R CB 3.790 32.992 30.300 -1.831 0.000 1.170 107 R HN 0.805 8.713 8.270 -0.420 0.110 0.446 108 G N 3.631 112.319 108.800 -0.187 0.000 3.195 108 G HA2 0.221 4.185 3.960 0.007 0.000 0.217 108 G HA3 0.221 4.345 3.960 0.273 0.000 0.217 108 G C -1.203 173.664 174.900 -0.056 0.000 1.166 108 G CA -0.073 45.047 45.100 0.033 0.000 0.812 108 G HN 0.297 8.712 8.290 -0.257 -0.279 0.617 109 G N -0.907 107.896 108.800 0.005 0.000 2.371 109 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.299 109 G HA3 -0.321 3.622 3.960 -0.028 0.000 0.299 109 G C -0.644 174.227 174.900 -0.048 0.000 1.014 109 G CA 0.439 45.526 45.100 -0.022 0.000 1.097 109 G HN 0.176 8.518 8.290 0.087 0.000 0.512 110 S N 0.000 115.664 115.700 -0.060 0.000 2.498 110 S HA 0.000 4.437 4.470 -0.055 0.000 0.327 110 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 110 S CB 0.000 63.155 63.200 -0.076 0.000 0.593 110 S HN 0.000 8.270 8.310 -0.067 0.000 0.517