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 2k7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAEGNTLISV DYEIFGKVQG VFFRKHTQAE GKKLGLVGWV QNTDRGTVQG DATA SEQUENCE KLQGPISKVR EMQKWLETRG SPESHIDKAN FKNEKVILKL 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 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 A N 0.438 123.255 122.820 -0.006 0.000 2.325 2 A HA 0.455 4.771 4.320 -0.006 0.000 0.333 2 A C -0.345 177.235 177.584 -0.007 0.000 1.155 2 A CA -0.455 51.578 52.037 -0.007 0.000 0.814 2 A CB 1.194 20.190 19.000 -0.007 0.000 1.206 2 A HN 0.000 8.146 8.150 -0.006 0.000 0.482 3 E N -0.622 119.574 120.200 -0.007 0.000 2.212 3 E HA 0.099 4.444 4.350 -0.008 0.000 0.270 3 E C -0.460 176.134 176.600 -0.010 0.000 0.956 3 E CA -0.349 56.046 56.400 -0.008 0.000 0.825 3 E CB 0.631 30.327 29.700 -0.007 0.000 1.167 3 E HN 0.192 8.548 8.360 -0.007 0.000 0.400 4 G N 0.614 109.408 108.800 -0.011 0.000 3.246 4 G HA2 -0.215 3.737 3.960 -0.012 0.000 0.234 4 G HA3 -0.215 3.736 3.960 -0.014 0.000 0.234 4 G C -2.009 172.883 174.900 -0.014 0.000 3.750 4 G CA -0.425 44.667 45.100 -0.013 0.000 0.588 4 G HN 0.271 8.555 8.290 -0.010 0.000 0.345 5 N N 1.981 120.673 118.700 -0.012 0.000 3.083 5 N HA 0.101 4.832 4.740 -0.015 0.000 0.260 5 N C -1.063 174.439 175.510 -0.013 0.000 1.163 5 N CA -0.403 52.639 53.050 -0.013 0.000 1.060 5 N CB 0.295 38.776 38.487 -0.010 0.000 1.345 5 N HN 0.005 8.379 8.380 -0.011 0.000 0.515 6 T N 6.179 120.723 114.554 -0.016 0.000 2.929 6 T HA 0.243 4.584 4.350 -0.014 0.000 0.331 6 T C -1.679 173.010 174.700 -0.019 0.000 1.120 6 T CA -0.643 61.447 62.100 -0.017 0.000 0.973 6 T CB 0.809 69.664 68.868 -0.021 0.000 1.036 6 T HN -0.367 7.862 8.240 -0.019 0.000 0.502 7 L N 7.727 128.942 121.223 -0.014 0.000 2.290 7 L HA 0.147 4.626 4.340 -0.016 -0.149 0.284 7 L C -0.715 176.147 176.870 -0.013 0.000 1.078 7 L CA -0.158 54.674 54.840 -0.012 0.000 0.815 7 L CB 0.048 42.105 42.059 -0.004 0.000 1.162 7 L HN 0.631 8.854 8.230 -0.011 0.000 0.435 8 I N -2.620 117.938 120.570 -0.020 0.000 3.466 8 I HA 1.035 5.327 4.170 -0.014 -0.131 0.311 8 I C -1.877 174.224 176.117 -0.028 0.000 1.155 8 I CA -2.586 58.700 61.300 -0.023 0.000 0.959 8 I CB 4.873 42.852 38.000 -0.035 0.000 1.332 8 I HN 0.649 8.845 8.210 -0.023 0.000 0.483 9 S N -0.131 115.549 115.700 -0.033 0.000 2.706 9 S HA 0.307 4.730 4.470 -0.079 0.000 0.270 9 S C -1.303 173.256 174.600 -0.069 0.000 1.163 9 S CA -0.544 57.624 58.200 -0.053 0.000 1.042 9 S CB 2.151 65.342 63.200 -0.016 0.000 1.079 9 S HN 0.084 8.284 8.310 -0.028 0.094 0.474 10 V N 4.782 124.627 119.914 -0.115 0.000 2.604 10 V HA 0.315 4.402 4.120 -0.054 0.000 0.305 10 V C -2.317 173.622 176.094 -0.258 0.000 1.043 10 V CA -2.518 59.720 62.300 -0.103 0.000 0.888 10 V CB 3.535 35.339 31.823 -0.031 0.000 0.995 10 V HN -0.388 7.718 8.190 -0.140 0.000 0.429 11 D N 6.215 126.485 120.400 -0.217 0.000 2.481 11 D HA 0.465 4.809 4.640 -0.706 -0.128 0.244 11 D C -1.424 174.755 176.300 -0.201 0.000 1.057 11 D CA -1.389 52.379 54.000 -0.387 0.000 0.848 11 D CB 3.347 43.995 40.800 -0.252 0.000 1.388 11 D HN 0.078 8.401 8.370 -0.079 0.000 0.475 12 Y N -4.477 115.788 120.300 -0.059 0.000 2.670 12 Y HA 0.303 4.847 4.550 -0.009 0.000 0.334 12 Y C -2.447 173.413 175.900 -0.066 0.000 1.185 12 Y CA -1.982 56.093 58.100 -0.042 0.000 1.053 12 Y CB 2.070 40.504 38.460 -0.043 0.000 1.298 12 Y HN 0.610 8.407 8.280 -0.805 0.000 0.459 13 E N 0.223 120.535 120.200 0.187 0.000 2.376 13 E HA 0.245 4.800 4.350 0.134 -0.125 0.236 13 E C -0.795 175.705 176.600 -0.165 0.000 0.962 13 E CA -1.603 54.853 56.400 0.093 0.000 0.768 13 E CB -0.475 29.311 29.700 0.144 0.000 1.236 13 E HN 0.230 8.672 8.360 0.136 0.000 0.431 14 I N 2.933 123.434 120.570 -0.115 0.000 2.880 14 I HA -0.299 3.453 4.170 -0.696 0.000 0.296 14 I C -0.482 175.472 176.117 -0.272 0.000 1.220 14 I CA 0.325 61.411 61.300 -0.358 0.000 1.435 14 I CB -0.714 37.211 38.000 -0.125 0.000 1.339 14 I HN -0.367 7.920 8.210 0.129 0.000 0.583 15 F N 4.704 124.634 119.950 -0.032 0.000 2.355 15 F HA 0.325 4.843 4.527 -0.014 0.000 0.340 15 F C 0.947 176.709 175.800 -0.064 0.000 1.067 15 F CA -1.666 56.312 58.000 -0.037 0.000 1.116 15 F CB 0.963 39.937 39.000 -0.043 0.000 1.582 15 F HN -0.474 7.457 8.300 -0.615 0.000 0.512 16 G N -2.368 106.538 108.800 0.177 0.000 2.712 16 G HA2 -0.351 3.646 3.960 0.062 0.000 0.683 16 G HA3 -0.351 3.786 3.960 0.003 -0.175 0.683 16 G C -1.235 173.685 174.900 0.034 0.000 1.320 16 G CA -0.537 44.598 45.100 0.058 0.000 0.847 16 G HN 0.109 8.536 8.290 0.229 0.000 0.553 17 K N 0.336 120.757 120.400 0.034 0.000 2.449 17 K HA -0.111 4.224 4.320 0.024 0.000 0.237 17 K C -0.360 176.209 176.600 -0.051 0.000 1.265 17 K CA 0.102 56.400 56.287 0.018 0.000 1.193 17 K CB -1.736 30.790 32.500 0.042 0.000 1.515 17 K HN 0.406 8.697 8.250 0.068 0.000 0.259 18 V N -4.429 115.418 119.914 -0.111 0.000 3.099 18 V HA 0.202 4.065 4.120 -0.429 0.000 0.356 18 V C -1.551 174.464 176.094 -0.131 0.000 1.364 18 V CA -1.930 60.170 62.300 -0.333 0.000 1.229 18 V CB 0.026 31.527 31.823 -0.537 0.000 1.227 18 V HN -0.229 7.874 8.190 -0.053 0.055 0.493 19 Q N -0.315 119.495 119.800 0.018 0.000 2.340 19 Q HA 0.104 4.557 4.340 0.188 0.000 0.268 19 Q C 0.026 176.096 176.000 0.118 0.000 1.031 19 Q CA -0.675 55.196 55.803 0.114 0.000 0.804 19 Q CB 0.840 29.637 28.738 0.099 0.000 1.286 19 Q HN -0.877 7.313 8.270 0.004 0.082 0.448 20 G N 4.312 113.209 108.800 0.161 0.000 2.132 20 G HA2 -0.211 3.832 3.960 0.139 0.000 0.228 20 G HA3 -0.211 3.813 3.960 0.106 0.000 0.228 20 G C -0.862 174.137 174.900 0.166 0.000 1.000 20 G CA 0.102 45.286 45.100 0.140 0.000 0.693 20 G HN 0.499 8.910 8.290 0.202 0.000 0.515 21 V N -4.113 115.946 119.914 0.241 0.000 3.145 21 V HA 0.452 4.710 4.120 0.230 0.000 0.311 21 V C -1.709 174.643 176.094 0.431 0.000 1.238 21 V CA -2.987 59.484 62.300 0.286 0.000 1.066 21 V CB 2.071 34.035 31.823 0.233 0.000 1.144 21 V HN -0.821 7.541 8.190 0.287 0.000 0.465 22 F N 2.201 122.276 119.950 0.208 0.000 2.334 22 F HA 0.378 4.962 4.527 0.095 0.000 0.343 22 F C -1.908 174.005 175.800 0.189 0.000 1.136 22 F CA -1.462 56.620 58.000 0.137 0.000 1.237 22 F CB -0.197 38.833 39.000 0.050 0.000 1.525 22 F HN 0.023 8.575 8.300 0.420 0.000 0.528 23 F N -0.304 119.571 119.950 -0.126 0.000 2.711 23 F HA 0.465 4.984 4.527 -0.014 0.000 0.296 23 F C 0.362 176.055 175.800 -0.179 0.000 1.096 23 F CA -1.715 56.236 58.000 -0.081 0.000 1.280 23 F CB 1.390 40.408 39.000 0.031 0.000 1.060 23 F HN -0.552 7.878 8.300 0.216 0.000 0.608 24 R N 1.058 120.813 120.500 -1.241 0.000 2.117 24 R HA -0.427 3.344 4.340 -0.949 0.000 0.243 24 R C 1.682 177.638 176.300 -0.572 0.000 1.143 24 R CA 3.240 58.777 56.100 -0.938 0.000 0.968 24 R CB -0.895 28.960 30.300 -0.742 0.000 0.863 24 R HN 0.205 7.684 8.270 -1.319 0.000 0.444 25 K N -2.101 117.832 120.400 -0.779 0.000 2.152 25 K HA -0.259 3.797 4.320 -0.441 0.000 0.206 25 K C 1.909 178.273 176.600 -0.393 0.000 1.048 25 K CA 2.363 58.265 56.287 -0.642 0.000 0.933 25 K CB -0.740 31.181 32.500 -0.965 0.000 0.721 25 K HN 0.345 7.914 8.250 -1.111 0.014 0.447 26 H N -2.742 116.198 119.070 -0.217 0.000 2.520 26 H HA 0.119 4.629 4.556 -0.077 0.000 0.279 26 H C 2.074 177.338 175.328 -0.107 0.000 0.990 26 H CA 2.084 58.074 56.048 -0.096 0.000 1.288 26 H CB 0.952 30.706 29.762 -0.014 0.000 1.446 26 H HN -0.268 7.650 8.280 -0.378 0.135 0.538 27 T N 2.802 117.327 114.554 -0.047 0.000 2.833 27 T HA -0.352 4.220 4.350 0.011 -0.216 0.269 27 T C 1.787 176.267 174.700 -0.367 0.000 1.054 27 T CA 4.079 66.122 62.100 -0.096 0.000 1.135 27 T CB 0.064 68.877 68.868 -0.092 0.000 0.869 27 T HN 0.216 8.268 8.240 -0.137 0.105 0.466 28 Q N -0.882 118.703 119.800 -0.358 0.000 2.269 28 Q HA -0.139 3.210 4.340 -1.653 0.000 0.201 28 Q C 1.096 176.846 176.000 -0.417 0.000 0.946 28 Q CA 2.292 57.740 55.803 -0.591 0.000 0.877 28 Q CB -1.053 27.667 28.738 -0.030 0.000 0.963 28 Q HN -0.410 7.711 8.270 -0.221 0.017 0.472 29 A N 0.373 123.075 122.820 -0.195 0.000 1.855 29 A HA -0.231 4.042 4.320 -0.078 0.000 0.215 29 A C 2.345 179.860 177.584 -0.114 0.000 1.191 29 A CA 2.598 54.582 52.037 -0.088 0.000 0.613 29 A CB -0.853 18.169 19.000 0.037 0.000 0.829 29 A HN -0.290 7.637 8.150 -0.145 0.135 0.442 30 E N -1.467 118.679 120.200 -0.089 0.000 2.160 30 E HA -0.354 3.997 4.350 0.003 0.000 0.195 30 E C 2.239 178.671 176.600 -0.281 0.000 0.991 30 E CA 2.597 58.955 56.400 -0.069 0.000 0.810 30 E CB -0.670 29.131 29.700 0.167 0.000 0.742 30 E HN -0.010 8.316 8.360 -0.057 0.000 0.466 31 G N -1.390 107.165 108.800 -0.408 0.000 2.470 31 G HA2 -0.259 3.480 3.960 -0.368 0.000 0.220 31 G HA3 -0.259 3.277 3.960 -0.706 0.000 0.220 31 G C 1.091 175.843 174.900 -0.246 0.000 1.121 31 G CA 1.470 46.309 45.100 -0.436 0.000 0.766 31 G HN -0.334 7.547 8.290 -0.495 0.112 0.553 32 K N -0.982 119.301 120.400 -0.196 0.000 2.167 32 K HA -0.083 4.198 4.320 -0.066 0.000 0.203 32 K C 1.803 178.339 176.600 -0.107 0.000 1.052 32 K CA 1.556 57.782 56.287 -0.102 0.000 0.956 32 K CB -0.309 32.154 32.500 -0.062 0.000 0.735 32 K HN -0.281 7.668 8.250 -0.222 0.168 0.451 33 K N -0.553 119.760 120.400 -0.146 0.000 2.032 33 K HA -0.223 4.044 4.320 -0.089 0.000 0.209 33 K C 1.493 177.991 176.600 -0.169 0.000 1.048 33 K CA 2.251 58.450 56.287 -0.146 0.000 0.927 33 K CB -0.283 32.103 32.500 -0.189 0.000 0.712 33 K HN -0.763 7.287 8.250 -0.167 0.099 0.441 34 L N -4.177 116.906 121.223 -0.233 0.000 2.168 34 L HA -0.001 4.231 4.340 -0.180 0.000 0.203 34 L C 0.702 177.498 176.870 -0.123 0.000 1.078 34 L CA 0.806 55.524 54.840 -0.203 0.000 0.780 34 L CB 1.249 43.142 42.059 -0.277 0.000 0.939 34 L HN -0.662 7.397 8.230 -0.286 0.000 0.451 35 G N -2.502 106.236 108.800 -0.105 0.000 2.237 35 G HA2 -0.304 3.637 3.960 -0.033 0.000 0.153 35 G HA3 -0.304 3.630 3.960 -0.043 0.000 0.153 35 G C -0.813 174.075 174.900 -0.021 0.000 1.039 35 G CA -0.414 44.657 45.100 -0.049 0.000 0.719 35 G HN -0.424 7.785 8.290 -0.135 0.000 0.491 36 L N -1.690 119.524 121.223 -0.014 0.000 2.332 36 L HA 0.577 4.983 4.340 0.020 -0.054 0.269 36 L C -1.433 175.543 176.870 0.176 0.000 1.016 36 L CA -1.018 53.847 54.840 0.041 0.000 0.809 36 L CB 2.327 44.390 42.059 0.008 0.000 1.280 36 L HN -0.259 7.939 8.230 -0.053 0.000 0.447 37 V N -8.770 111.219 119.914 0.125 0.000 3.182 37 V HA 0.422 4.663 4.120 0.201 0.000 0.311 37 V C -1.286 174.618 176.094 -0.317 0.000 1.221 37 V CA -3.035 59.288 62.300 0.039 0.000 1.060 37 V CB 2.469 34.306 31.823 0.023 0.000 1.164 37 V HN 0.572 8.683 8.190 0.049 0.107 0.466 38 G N -1.743 106.563 108.800 -0.824 0.000 2.288 38 G HA2 -0.083 3.449 3.960 -1.046 0.000 0.227 38 G HA3 -0.083 3.269 3.960 -1.014 0.000 0.227 38 G C -2.610 171.582 174.900 -1.180 0.000 1.339 38 G CA -0.037 44.398 45.100 -1.108 0.000 1.057 38 G HN -0.299 7.554 8.290 -0.729 0.000 0.470 39 W N -3.174 117.510 121.300 -1.027 0.000 3.275 39 W HA 0.876 5.312 4.660 -0.786 -0.248 0.306 39 W C -2.878 173.451 176.519 -0.317 0.000 1.259 39 W CA -1.011 55.929 57.345 -0.676 0.000 1.194 39 W CB 2.248 31.436 29.460 -0.455 0.000 1.375 39 W HN -0.332 7.091 8.180 -1.262 0.000 0.564 40 V N 0.079 120.049 119.914 0.093 0.000 2.656 40 V HA 0.314 4.462 4.120 0.047 0.000 0.307 40 V C -1.733 174.449 176.094 0.147 0.000 1.051 40 V CA -1.675 60.685 62.300 0.100 0.000 0.893 40 V CB 3.595 35.454 31.823 0.060 0.000 0.999 40 V HN 0.208 8.469 8.190 0.119 0.000 0.426 41 Q N 3.075 122.976 119.800 0.169 0.000 2.468 41 Q HA 0.196 4.597 4.340 0.101 0.000 0.263 41 Q C -2.231 173.879 176.000 0.182 0.000 0.979 41 Q CA -0.379 55.518 55.803 0.155 0.000 0.932 41 Q CB 3.680 32.519 28.738 0.168 0.000 1.462 41 Q HN 0.237 8.610 8.270 0.173 0.000 0.403 42 N N 2.075 120.880 118.700 0.175 0.000 2.379 42 N HA 0.444 5.431 4.740 0.217 -0.117 0.260 42 N C -0.381 175.215 175.510 0.144 0.000 1.254 42 N CA -1.070 52.093 53.050 0.190 0.000 0.958 42 N CB 1.352 39.962 38.487 0.205 0.000 1.208 42 N HN 0.060 8.529 8.380 0.148 0.000 0.532 43 T N -3.352 111.281 114.554 0.133 0.000 2.773 43 T HA 0.246 4.656 4.350 0.099 0.000 0.278 43 T C -1.033 173.721 174.700 0.091 0.000 1.011 43 T CA -1.843 60.322 62.100 0.108 0.000 1.014 43 T CB 1.987 70.921 68.868 0.111 0.000 1.293 43 T HN -0.128 8.197 8.240 0.142 0.000 0.554 44 D N -0.846 119.599 120.400 0.075 0.000 2.460 44 D HA 0.149 4.827 4.640 0.064 0.000 0.229 44 D C -0.266 176.069 176.300 0.058 0.000 1.170 44 D CA 0.583 54.620 54.000 0.062 0.000 0.827 44 D CB -0.070 40.761 40.800 0.051 0.000 0.973 44 D HN 0.272 8.686 8.370 0.073 0.000 0.496 45 R N -1.753 118.787 120.500 0.068 0.000 2.276 45 R HA 0.201 4.569 4.340 0.047 0.000 0.195 45 R C 0.671 177.008 176.300 0.062 0.000 0.908 45 R CA 0.321 56.457 56.100 0.060 0.000 1.083 45 R CB 2.128 32.468 30.300 0.067 0.000 1.182 45 R HN -0.592 7.627 8.270 0.080 0.099 0.608 46 G N 0.699 109.548 108.800 0.082 0.000 2.192 46 G HA2 -0.148 3.857 3.960 0.076 0.000 0.152 46 G HA3 -0.148 3.850 3.960 0.065 0.000 0.152 46 G C -1.565 173.405 174.900 0.116 0.000 1.057 46 G CA -0.304 44.845 45.100 0.082 0.000 0.748 46 G HN -0.284 8.061 8.290 0.093 0.000 0.488 47 T N -4.620 110.016 114.554 0.137 0.000 2.681 47 T HA 0.603 5.099 4.350 0.157 -0.052 0.296 47 T C -2.576 172.218 174.700 0.157 0.000 1.157 47 T CA -2.131 60.069 62.100 0.167 0.000 1.025 47 T CB 3.358 72.372 68.868 0.244 0.000 1.441 47 T HN -0.755 7.561 8.240 0.127 0.000 0.504 48 V N -0.093 119.915 119.914 0.157 0.000 2.488 48 V HA 0.239 4.598 4.120 0.206 -0.115 0.293 48 V C -2.008 174.186 176.094 0.166 0.000 1.027 48 V CA -0.831 61.588 62.300 0.199 0.000 0.862 48 V CB 2.643 34.648 31.823 0.303 0.000 1.008 48 V HN -0.058 8.210 8.190 0.131 0.000 0.428 49 Q N 7.464 127.356 119.800 0.152 0.000 2.431 49 Q HA 0.061 4.646 4.340 0.088 -0.192 0.234 49 Q C -0.309 175.680 176.000 -0.020 0.000 1.203 49 Q CA -0.267 55.596 55.803 0.100 0.000 0.902 49 Q CB -0.399 28.433 28.738 0.156 0.000 1.455 49 Q HN -0.149 8.223 8.270 0.170 0.000 0.515 50 G N 1.833 110.559 108.800 -0.122 0.000 2.416 50 G HA2 0.387 4.280 3.960 -0.389 0.000 0.329 50 G HA3 0.387 4.270 3.960 -0.129 0.000 0.329 50 G C -2.722 171.718 174.900 -0.766 0.000 1.173 50 G CA -1.126 43.774 45.100 -0.333 0.000 0.929 50 G HN 0.397 8.681 8.290 -0.010 0.000 0.475 51 K N 3.803 123.655 120.400 -0.913 0.000 2.259 51 K HA 0.749 4.634 4.320 -0.944 -0.132 0.249 51 K C -1.434 174.797 176.600 -0.616 0.000 0.942 51 K CA -1.851 53.877 56.287 -0.933 0.000 0.816 51 K CB 3.945 35.696 32.500 -1.248 0.000 1.155 51 K HN -0.425 7.247 8.250 -0.964 0.000 0.428 52 L N 4.895 125.852 121.223 -0.444 0.000 2.384 52 L HA 0.396 4.657 4.340 -0.131 0.000 0.261 52 L C -1.461 175.310 176.870 -0.165 0.000 1.024 52 L CA -0.929 53.789 54.840 -0.203 0.000 0.899 52 L CB 0.260 42.267 42.059 -0.085 0.000 1.243 52 L HN 0.753 8.693 8.230 -0.484 0.000 0.449 53 Q N 3.681 123.385 119.800 -0.160 0.000 2.278 53 Q HA 0.508 4.944 4.340 -0.086 -0.147 0.257 53 Q C -0.192 175.785 176.000 -0.038 0.000 0.928 53 Q CA -0.700 55.047 55.803 -0.094 0.000 0.932 53 Q CB 2.244 30.934 28.738 -0.080 0.000 1.221 53 Q HN 0.147 8.301 8.270 -0.194 0.000 0.434 54 G N 1.911 110.694 108.800 -0.028 0.000 2.356 54 G HA2 -0.027 3.929 3.960 -0.006 0.000 0.288 54 G HA3 -0.027 3.920 3.960 -0.022 0.000 0.288 54 G C -3.612 171.272 174.900 -0.027 0.000 1.302 54 G CA 0.133 45.222 45.100 -0.019 0.000 0.887 54 G HN 0.103 8.373 8.290 -0.032 0.000 0.521 55 P HA 0.284 4.907 4.420 -0.026 -0.219 0.271 55 P C 0.695 177.971 177.300 -0.040 0.000 1.216 55 P CA -0.580 62.502 63.100 -0.031 0.000 0.771 55 P CB 0.793 32.476 31.700 -0.029 0.000 0.864 56 I N 4.799 125.346 120.570 -0.038 0.000 2.335 56 I HA -0.521 3.620 4.170 -0.049 0.000 0.251 56 I C 1.773 177.864 176.117 -0.044 0.000 1.129 56 I CA 3.916 65.189 61.300 -0.044 0.000 1.402 56 I CB -0.651 37.323 38.000 -0.043 0.000 1.069 56 I HN 0.614 8.804 8.210 -0.033 0.000 0.424 57 S N -0.731 114.945 115.700 -0.039 0.000 2.402 57 S HA -0.310 4.140 4.470 -0.034 0.000 0.233 57 S C 0.679 175.249 174.600 -0.051 0.000 1.030 57 S CA 2.993 61.170 58.200 -0.039 0.000 1.003 57 S CB -0.388 62.792 63.200 -0.034 0.000 0.813 57 S HN 0.350 8.614 8.310 -0.036 0.025 0.477 58 K N -0.506 119.856 120.400 -0.064 0.000 2.287 58 K HA 0.097 4.357 4.320 -0.101 0.000 0.199 58 K C 1.475 178.016 176.600 -0.099 0.000 1.061 58 K CA 1.624 57.854 56.287 -0.095 0.000 0.976 58 K CB 0.638 33.073 32.500 -0.108 0.000 0.898 58 K HN -0.465 7.603 8.250 -0.057 0.147 0.492 59 V N 1.475 121.345 119.914 -0.072 0.000 2.392 59 V HA -0.587 3.497 4.120 -0.060 0.000 0.249 59 V C 1.325 177.395 176.094 -0.041 0.000 1.059 59 V CA 4.476 66.743 62.300 -0.056 0.000 1.051 59 V CB -0.718 31.076 31.823 -0.048 0.000 0.658 59 V HN 0.293 8.385 8.190 -0.064 0.060 0.455 60 R N -2.503 117.971 120.500 -0.043 0.000 2.159 60 R HA -0.346 3.974 4.340 -0.033 0.000 0.237 60 R C 1.257 177.554 176.300 -0.005 0.000 1.131 60 R CA 2.804 58.887 56.100 -0.029 0.000 0.982 60 R CB -0.686 29.597 30.300 -0.029 0.000 0.868 60 R HN 0.092 8.320 8.270 -0.049 0.013 0.453 61 E N -4.093 116.094 120.200 -0.022 0.000 2.251 61 E HA 0.050 4.445 4.350 0.075 0.000 0.194 61 E C 1.629 178.238 176.600 0.015 0.000 0.964 61 E CA 0.712 57.118 56.400 0.010 0.000 0.868 61 E CB 0.481 30.153 29.700 -0.048 0.000 0.828 61 E HN -0.350 7.811 8.360 -0.055 0.166 0.481 62 M N 0.619 120.163 119.600 -0.093 0.000 2.296 62 M HA -0.301 4.065 4.480 -0.191 0.000 0.265 62 M C 1.553 177.915 176.300 0.103 0.000 1.064 62 M CA 2.398 57.653 55.300 -0.075 0.000 1.109 62 M CB 0.068 32.600 32.600 -0.113 0.000 1.396 62 M HN -0.025 8.115 8.290 -0.108 0.085 0.430 63 Q N -2.840 117.010 119.800 0.083 0.000 2.226 63 Q HA -0.268 4.150 4.340 0.130 0.000 0.204 63 Q C 1.996 178.039 176.000 0.071 0.000 0.975 63 Q CA 2.639 58.493 55.803 0.085 0.000 0.866 63 Q CB -0.657 28.106 28.738 0.041 0.000 0.915 63 Q HN 0.312 8.581 8.270 0.041 0.026 0.440 64 K N -0.124 120.354 120.400 0.129 0.000 2.284 64 K HA 0.017 4.364 4.320 0.045 0.000 0.198 64 K C 1.601 178.299 176.600 0.164 0.000 1.048 64 K CA 1.994 58.352 56.287 0.118 0.000 0.987 64 K CB 0.159 32.733 32.500 0.124 0.000 0.800 64 K HN -0.672 7.526 8.250 0.156 0.145 0.486 65 W N -0.575 120.710 121.300 -0.025 0.000 2.425 65 W HA -0.207 4.437 4.660 -0.026 0.000 0.277 65 W C 1.306 177.815 176.519 -0.017 0.000 1.231 65 W CA 4.234 61.566 57.345 -0.022 0.000 1.248 65 W CB -0.021 29.426 29.460 -0.022 0.000 1.117 65 W HN -0.547 7.808 8.180 0.473 0.109 0.568 66 L N -6.355 114.984 121.223 0.194 0.000 2.470 66 L HA 0.012 4.494 4.340 0.119 -0.070 0.219 66 L C 1.105 177.960 176.870 -0.024 0.000 1.071 66 L CA 0.676 55.580 54.840 0.108 0.000 0.850 66 L CB 0.612 42.778 42.059 0.178 0.000 1.040 66 L HN -0.821 7.499 8.230 0.203 0.032 0.475 67 E N -1.880 118.284 120.200 -0.059 0.000 2.021 67 E HA -0.156 4.079 4.350 -0.192 0.000 0.189 67 E C 1.300 177.840 176.600 -0.100 0.000 0.980 67 E CA 2.553 58.877 56.400 -0.126 0.000 0.803 67 E CB 0.450 30.079 29.700 -0.119 0.000 0.766 67 E HN -0.589 7.680 8.360 -0.004 0.089 0.449 68 T N -1.723 112.788 114.554 -0.071 0.000 2.901 68 T HA -0.029 4.264 4.350 -0.095 0.000 0.252 68 T C 0.826 175.460 174.700 -0.109 0.000 1.035 68 T CA 2.122 64.170 62.100 -0.087 0.000 1.142 68 T CB 1.759 70.584 68.868 -0.071 0.000 0.869 68 T HN 0.034 8.136 8.240 -0.042 0.113 0.442 69 R N 0.452 120.881 120.500 -0.120 0.000 2.541 69 R HA 0.168 4.416 4.340 -0.154 0.000 0.254 69 R C -0.036 176.212 176.300 -0.085 0.000 1.130 69 R CA -0.802 55.202 56.100 -0.160 0.000 1.152 69 R CB 1.946 32.045 30.300 -0.336 0.000 1.222 69 R HN -0.252 7.961 8.270 -0.095 0.000 0.579 70 G N -1.584 107.173 108.800 -0.073 0.000 2.838 70 G HA2 -0.059 3.942 3.960 0.068 0.000 0.118 70 G HA3 -0.059 3.895 3.960 -0.011 0.000 0.118 70 G C -1.936 172.988 174.900 0.039 0.000 1.028 70 G CA 0.691 45.797 45.100 0.009 0.000 1.360 70 G HN 0.255 8.473 8.290 -0.120 0.000 0.575 71 S N -0.235 115.486 115.700 0.035 0.000 2.588 71 S HA 0.497 4.986 4.470 0.033 0.000 0.269 71 S C -1.908 172.725 174.600 0.055 0.000 1.157 71 S CA -1.579 56.664 58.200 0.070 0.000 0.824 71 S CB 1.462 64.776 63.200 0.191 0.000 1.126 71 S HN -0.372 7.944 8.310 0.011 0.000 0.464 72 P HA -0.051 4.386 4.420 0.027 0.000 0.219 72 P C -0.058 177.275 177.300 0.056 0.000 1.150 72 P CA 1.223 64.349 63.100 0.043 0.000 0.814 72 P CB 0.542 32.263 31.700 0.036 0.000 0.787 73 E N -2.531 117.724 120.200 0.093 0.000 2.004 73 E HA -0.128 4.264 4.350 0.069 0.000 0.192 73 E C -0.564 176.070 176.600 0.058 0.000 0.987 73 E CA 0.573 57.028 56.400 0.091 0.000 0.822 73 E CB -0.002 29.790 29.700 0.153 0.000 0.779 73 E HN 0.304 8.719 8.360 0.126 0.021 0.458 74 S N -2.675 113.048 115.700 0.038 0.000 2.606 74 S HA -0.178 4.387 4.470 -0.014 -0.103 0.257 74 S C -0.506 174.125 174.600 0.053 0.000 1.327 74 S CA 0.346 58.525 58.200 -0.035 0.000 0.984 74 S CB 1.529 64.563 63.200 -0.276 0.000 0.941 74 S HN -0.283 8.068 8.310 0.068 0.000 0.576 75 H N -0.012 118.994 119.070 -0.106 0.000 2.928 75 H HA 0.302 4.818 4.556 -0.067 0.000 0.371 75 H C -1.882 173.401 175.328 -0.075 0.000 1.186 75 H CA -0.848 55.157 56.048 -0.072 0.000 1.134 75 H CB 3.868 33.605 29.762 -0.042 0.000 1.824 75 H HN -0.593 7.696 8.280 0.015 0.000 0.554 76 I N 4.496 124.788 120.570 -0.464 0.000 2.521 76 I HA 0.171 4.235 4.170 -0.177 0.000 0.277 76 I C -0.792 175.103 176.117 -0.370 0.000 1.054 76 I CA -0.924 60.189 61.300 -0.312 0.000 1.117 76 I CB 0.860 38.727 38.000 -0.221 0.000 1.217 76 I HN 0.404 8.089 8.210 -0.876 0.000 0.469 77 D N 6.450 126.728 120.400 -0.204 0.000 2.234 77 D HA -0.134 4.395 4.640 -0.184 0.000 0.205 77 D C -0.974 175.304 176.300 -0.037 0.000 0.962 77 D CA 1.560 55.491 54.000 -0.116 0.000 0.855 77 D CB 0.822 41.612 40.800 -0.017 0.000 0.951 77 D HN 0.506 8.811 8.370 -0.109 0.000 0.500 78 K N -5.585 114.835 120.400 0.034 0.000 2.625 78 K HA 0.190 4.524 4.320 0.023 0.000 0.284 78 K C -2.809 173.866 176.600 0.126 0.000 0.984 78 K CA -0.723 55.630 56.287 0.109 0.000 0.865 78 K CB 3.194 35.804 32.500 0.183 0.000 1.468 78 K HN -0.906 7.343 8.250 0.042 0.026 0.407 79 A N -1.225 121.582 122.820 -0.021 0.000 2.608 79 A HA 0.179 3.993 4.320 -0.843 0.000 0.292 79 A C -2.357 175.056 177.584 -0.284 0.000 1.066 79 A CA 0.032 51.847 52.037 -0.370 0.000 0.676 79 A CB 2.080 20.848 19.000 -0.387 0.000 1.277 79 A HN 0.203 8.359 8.150 0.011 0.000 0.413 80 N N -2.228 116.210 118.700 -0.435 0.000 2.927 80 N HA 0.126 4.724 4.740 -0.237 0.000 0.248 80 N C -2.314 173.029 175.510 -0.278 0.000 1.443 80 N CA -0.286 52.582 53.050 -0.303 0.000 0.870 80 N CB 2.515 40.874 38.487 -0.213 0.000 1.444 80 N HN -0.109 7.863 8.380 -0.679 0.000 0.519 81 F N -3.360 116.527 119.950 -0.104 0.000 2.509 81 F HA 0.342 4.940 4.527 0.118 0.000 0.334 81 F C -1.348 174.498 175.800 0.077 0.000 1.060 81 F CA -1.933 56.087 58.000 0.035 0.000 0.997 81 F CB 1.063 40.101 39.000 0.063 0.000 1.271 81 F HN -0.146 7.709 8.300 -0.742 0.000 0.488 82 K N -0.108 120.526 120.400 0.391 0.000 2.230 82 K HA 0.068 4.459 4.320 0.118 0.000 0.219 82 K C -0.445 176.352 176.600 0.327 0.000 1.033 82 K CA 0.503 56.934 56.287 0.240 0.000 0.937 82 K CB 1.123 33.725 32.500 0.171 0.000 1.018 82 K HN 0.687 9.224 8.250 0.477 0.000 0.463 83 N N -0.852 118.013 118.700 0.275 0.000 3.063 83 N HA 0.054 4.940 4.740 0.243 0.000 0.242 83 N C -1.796 173.769 175.510 0.092 0.000 1.146 83 N CA 0.070 53.235 53.050 0.192 0.000 0.974 83 N CB 2.198 40.766 38.487 0.135 0.000 1.584 83 N HN 0.011 8.529 8.380 0.231 0.000 0.636 84 E N 2.396 122.613 120.200 0.029 0.000 2.428 84 E HA -0.046 4.405 4.350 -0.014 -0.109 0.257 84 E C -1.366 175.232 176.600 -0.002 0.000 1.197 84 E CA -0.091 56.299 56.400 -0.017 0.000 0.974 84 E CB 0.748 30.404 29.700 -0.073 0.000 0.976 84 E HN 0.105 8.466 8.360 0.001 0.000 0.463 85 K N -0.246 120.148 120.400 -0.009 0.000 2.565 85 K HA 0.249 4.573 4.320 0.006 0.000 0.249 85 K C -1.405 175.192 176.600 -0.004 0.000 0.958 85 K CA -1.258 55.030 56.287 0.001 0.000 0.806 85 K CB 2.194 34.702 32.500 0.014 0.000 1.194 85 K HN 0.239 8.476 8.250 -0.021 0.000 0.434 86 V N 5.327 125.239 119.914 -0.003 0.000 2.405 86 V HA -0.042 4.072 4.120 -0.010 0.000 0.264 86 V C 0.399 176.494 176.094 0.001 0.000 1.048 86 V CA 0.354 62.651 62.300 -0.005 0.000 0.966 86 V CB -0.636 31.183 31.823 -0.006 0.000 1.015 86 V HN 0.389 8.579 8.190 -0.001 0.000 0.477 87 I N 2.567 123.138 120.570 0.002 0.000 3.023 87 I HA 0.393 4.567 4.170 0.007 0.000 0.312 87 I C -1.265 174.855 176.117 0.004 0.000 1.056 87 I CA -1.595 59.709 61.300 0.007 0.000 1.033 87 I CB 2.814 40.823 38.000 0.015 0.000 1.233 87 I HN -0.143 8.066 8.210 -0.001 0.000 0.462 88 L N -0.308 120.918 121.223 0.005 0.000 2.298 88 L HA -0.002 4.338 4.340 0.001 0.000 0.209 88 L C -0.020 176.852 176.870 0.004 0.000 1.084 88 L CA 1.038 55.879 54.840 0.003 0.000 0.816 88 L CB 0.176 42.236 42.059 0.001 0.000 0.967 88 L HN 0.109 8.343 8.230 0.006 0.000 0.460 89 K N -1.827 118.577 120.400 0.008 0.000 2.498 89 K HA 0.199 4.525 4.320 0.010 0.000 0.254 89 K C -1.697 174.917 176.600 0.022 0.000 0.933 89 K CA -1.372 54.922 56.287 0.011 0.000 0.806 89 K CB 2.236 34.739 32.500 0.004 0.000 1.301 89 K HN -0.721 7.535 8.250 0.009 0.000 0.432 90 L N 3.572 124.815 121.223 0.033 0.000 2.360 90 L HA -0.018 4.365 4.340 0.071 0.000 0.276 90 L C 0.248 177.158 176.870 0.068 0.000 1.121 90 L CA -0.114 54.765 54.840 0.065 0.000 0.845 90 L CB 0.244 42.348 42.059 0.075 0.000 1.143 90 L HN 0.296 8.543 8.230 0.027 0.000 0.452 91 D N 2.924 123.378 120.400 0.089 0.000 2.221 91 D HA -0.275 4.329 4.640 -0.059 0.000 0.204 91 D C -0.233 175.980 176.300 -0.144 0.000 0.982 91 D CA 2.161 56.145 54.000 -0.027 0.000 0.857 91 D CB 0.591 41.373 40.800 -0.031 0.000 0.934 91 D HN 0.325 8.773 8.370 0.130 0.000 0.475 92 Y N -2.470 117.840 120.300 0.017 0.000 2.453 92 Y HA 0.135 4.687 4.550 0.004 0.000 0.326 92 Y C -0.580 175.322 175.900 0.005 0.000 1.186 92 Y CA -0.634 57.471 58.100 0.009 0.000 1.200 92 Y CB 1.951 40.416 38.460 0.009 0.000 1.247 92 Y HN -0.641 7.829 8.280 0.368 0.030 0.482 93 S N -0.576 115.218 115.700 0.157 0.000 2.514 93 S HA 0.055 4.572 4.470 0.078 0.000 0.223 93 S C -1.376 173.286 174.600 0.102 0.000 1.046 93 S CA 0.355 58.611 58.200 0.094 0.000 0.914 93 S CB 0.958 64.189 63.200 0.052 0.000 0.807 93 S HN 0.130 8.543 8.310 0.172 0.000 0.497 94 D N -1.190 119.289 120.400 0.132 0.000 2.602 94 D HA 0.088 4.801 4.640 0.121 0.000 0.236 94 D C -1.532 174.850 176.300 0.138 0.000 1.209 94 D CA -1.095 52.980 54.000 0.126 0.000 0.831 94 D CB 0.437 41.299 40.800 0.103 0.000 1.478 94 D HN -0.720 7.752 8.370 0.169 0.000 0.438 95 F N 0.733 120.689 119.950 0.011 0.000 2.443 95 F HA -0.023 4.476 4.527 -0.047 0.000 0.353 95 F C -0.496 175.304 175.800 -0.000 0.000 1.101 95 F CA 1.280 59.266 58.000 -0.023 0.000 1.226 95 F CB 1.198 40.166 39.000 -0.054 0.000 1.140 95 F HN 0.305 8.764 8.300 0.265 0.000 0.557 96 Q N 6.057 125.870 119.800 0.022 0.000 2.462 96 Q HA 0.230 4.687 4.340 0.195 0.000 0.285 96 Q C -2.105 173.938 176.000 0.072 0.000 1.035 96 Q CA -1.494 54.373 55.803 0.108 0.000 0.799 96 Q CB 4.351 33.125 28.738 0.061 0.000 1.452 96 Q HN 0.180 8.140 8.270 -0.516 0.000 0.404 97 I N 2.000 122.626 120.570 0.094 0.000 2.428 97 I HA -0.018 4.203 4.170 0.085 0.000 0.296 97 I C -0.306 175.832 176.117 0.034 0.000 0.985 97 I CA -0.825 60.511 61.300 0.061 0.000 1.260 97 I CB 1.082 39.085 38.000 0.006 0.000 1.389 97 I HN 0.118 8.381 8.210 0.088 0.000 0.484 98 V N 6.683 126.620 119.914 0.039 0.000 2.465 98 V HA 0.046 4.169 4.120 0.005 0.000 0.279 98 V C -1.338 174.767 176.094 0.018 0.000 1.045 98 V CA -0.402 61.910 62.300 0.020 0.000 0.938 98 V CB 0.724 32.560 31.823 0.021 0.000 0.986 98 V HN -0.025 8.200 8.190 0.057 0.000 0.467 99 K N 0.000 120.407 120.400 0.012 0.000 2.780 99 K HA 0.000 4.338 4.320 0.030 0.000 0.191 99 K CA 0.000 56.300 56.287 0.021 0.000 0.838 99 K CB 0.000 32.512 32.500 0.020 0.000 1.064 99 K HN 0.000 8.252 8.250 0.003 0.000 0.543