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 2jnz_1_A DATA FIRST_RESID 1 DATA SEQUENCE RGSHHHHHHG SAVQVTFTVQ KGSDPKKLVL DIKYTRPGDS LAEVELRQHG DATA SEQUENCE SEEWEPLTKK GNVWEVKSSK PLVGPFNFRF MSKGGMRNVF DEVIPTAFSI DATA SEQUENCE GKTYKPEE 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 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 1 R C 0.000 176.288 176.300 -0.020 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.310 30.300 0.016 0.000 0.687 2 G N 1.845 110.623 108.800 -0.037 0.000 2.469 2 G HA2 0.014 3.928 3.960 -0.077 0.000 0.293 2 G HA3 0.014 3.905 3.960 -0.114 0.000 0.293 2 G C -0.718 174.057 174.900 -0.208 0.000 0.982 2 G CA -0.025 45.013 45.100 -0.103 0.000 1.401 2 G HN 0.045 8.324 8.290 -0.018 0.000 0.453 3 S N 3.298 118.923 115.700 -0.126 0.000 2.603 3 S HA -0.094 4.375 4.470 -0.002 0.000 0.268 3 S C -0.155 174.322 174.600 -0.204 0.000 1.317 3 S CA -0.385 57.769 58.200 -0.077 0.000 1.012 3 S CB 1.155 64.369 63.200 0.023 0.000 0.926 3 S HN 0.034 8.302 8.310 -0.070 0.000 0.539 4 H N 3.334 122.460 119.070 0.093 0.000 2.700 4 H HA 0.299 4.855 4.556 0.000 0.000 0.269 4 H C 0.573 175.920 175.328 0.033 0.000 1.222 4 H CA -0.471 55.623 56.048 0.076 0.000 1.254 4 H CB -0.921 28.939 29.762 0.165 0.000 1.413 4 H HN 0.436 8.887 8.280 0.286 0.000 0.507 5 H N 2.141 121.189 119.070 -0.036 0.000 2.526 5 H HA 0.059 4.687 4.556 0.120 0.000 0.274 5 H C 0.184 175.596 175.328 0.139 0.000 0.999 5 H CA -0.289 55.780 56.048 0.035 0.000 1.157 5 H CB 0.175 29.895 29.762 -0.069 0.000 1.407 5 H HN 0.167 8.238 8.280 -0.348 0.000 0.568 6 H N 1.944 120.951 119.070 -0.106 0.000 2.426 6 H HA -0.325 4.343 4.556 0.186 0.000 0.298 6 H C 1.165 176.630 175.328 0.229 0.000 1.107 6 H CA 4.081 60.175 56.048 0.077 0.000 1.298 6 H CB -0.771 28.991 29.762 -0.000 0.000 1.377 6 H HN -0.017 7.878 8.280 -0.502 0.083 0.519 7 H N -1.267 117.947 119.070 0.239 0.000 2.421 7 H HA -0.262 4.380 4.556 0.144 0.000 0.298 7 H C 2.178 177.605 175.328 0.164 0.000 1.087 7 H CA 2.504 58.655 56.048 0.171 0.000 1.330 7 H CB 0.091 29.933 29.762 0.133 0.000 1.388 7 H HN -0.059 8.443 8.280 0.403 0.019 0.526 8 H N 0.451 119.582 119.070 0.101 0.000 2.352 8 H HA -0.303 4.234 4.556 -0.032 0.000 0.299 8 H C 1.196 176.468 175.328 -0.094 0.000 1.097 8 H CA 3.268 59.303 56.048 -0.021 0.000 1.311 8 H CB 0.112 29.869 29.762 -0.008 0.000 1.377 8 H HN -0.033 8.332 8.280 0.380 0.143 0.504 9 H N -2.404 116.631 119.070 -0.059 0.000 2.426 9 H HA -0.333 4.140 4.556 -0.140 0.000 0.298 9 H C 0.111 175.317 175.328 -0.203 0.000 1.107 9 H CA 2.179 58.159 56.048 -0.112 0.000 1.298 9 H CB 0.248 30.025 29.762 0.024 0.000 1.377 9 H HN -0.532 7.870 8.280 0.203 0.000 0.519 10 G N -2.812 105.914 108.800 -0.123 0.000 2.715 10 G HA2 -0.259 3.513 3.960 -0.314 0.000 0.221 10 G HA3 -0.259 3.613 3.960 -0.147 0.000 0.221 10 G C -1.624 173.221 174.900 -0.093 0.000 1.204 10 G CA -0.434 44.557 45.100 -0.183 0.000 1.063 10 G HN -0.292 7.800 8.290 -0.114 0.129 0.586 11 S N 1.929 117.600 115.700 -0.049 0.000 2.607 11 S HA 0.338 4.800 4.470 -0.013 0.000 0.303 11 S C -1.280 173.315 174.600 -0.008 0.000 1.086 11 S CA -0.848 57.341 58.200 -0.018 0.000 0.995 11 S CB 1.744 64.939 63.200 -0.007 0.000 1.084 11 S HN 0.146 8.426 8.310 -0.050 0.000 0.507 12 A N 2.450 125.260 122.820 -0.017 0.000 2.572 12 A HA 0.291 4.607 4.320 -0.007 0.000 0.295 12 A C -2.398 175.150 177.584 -0.059 0.000 1.072 12 A CA -0.253 51.768 52.037 -0.026 0.000 0.691 12 A CB 1.313 20.291 19.000 -0.037 0.000 1.291 12 A HN 0.048 8.185 8.150 -0.021 0.000 0.404 13 V N 0.357 120.234 119.914 -0.063 0.000 2.656 13 V HA 0.596 4.728 4.120 -0.247 -0.160 0.307 13 V C -0.773 175.206 176.094 -0.193 0.000 1.051 13 V CA -1.962 60.237 62.300 -0.168 0.000 0.893 13 V CB 2.159 33.930 31.823 -0.086 0.000 0.999 13 V HN 0.096 8.273 8.190 -0.022 0.000 0.426 14 Q N 6.879 126.497 119.800 -0.304 0.000 2.333 14 Q HA 0.457 4.683 4.340 -0.190 0.000 0.265 14 Q C -1.575 174.226 176.000 -0.331 0.000 0.989 14 Q CA -1.022 54.630 55.803 -0.252 0.000 0.842 14 Q CB 2.109 30.728 28.738 -0.198 0.000 1.262 14 Q HN 0.468 8.498 8.270 -0.400 0.000 0.451 15 V N 6.084 125.789 119.914 -0.348 0.000 2.656 15 V HA 1.017 5.216 4.120 -0.374 -0.303 0.307 15 V C -0.504 175.279 176.094 -0.518 0.000 1.051 15 V CA -2.238 59.768 62.300 -0.490 0.000 0.893 15 V CB 3.151 34.492 31.823 -0.804 0.000 0.999 15 V HN 0.410 8.417 8.190 -0.306 0.000 0.426 16 T N 0.644 114.853 114.554 -0.575 0.000 2.916 16 T HA 0.373 4.562 4.350 -0.268 0.000 0.305 16 T C -1.633 172.707 174.700 -0.599 0.000 1.119 16 T CA -2.023 59.829 62.100 -0.413 0.000 1.008 16 T CB 2.660 71.405 68.868 -0.205 0.000 1.129 16 T HN 0.110 8.010 8.240 -0.567 0.000 0.480 17 F N 2.527 122.421 119.950 -0.093 0.000 2.467 17 F HA 0.680 5.340 4.527 -0.055 -0.166 0.336 17 F C -0.464 175.355 175.800 0.032 0.000 1.123 17 F CA -1.587 56.373 58.000 -0.067 0.000 0.964 17 F CB 3.364 42.252 39.000 -0.186 0.000 1.136 17 F HN 0.250 8.542 8.300 0.175 0.114 0.447 18 T N 5.097 119.757 114.554 0.177 0.000 2.841 18 T HA 0.384 5.000 4.350 0.220 -0.134 0.285 18 T C -0.971 173.825 174.700 0.159 0.000 0.991 18 T CA -0.859 61.339 62.100 0.164 0.000 0.966 18 T CB 2.123 71.038 68.868 0.078 0.000 0.962 18 T HN 1.005 9.218 8.240 0.136 0.109 0.438 19 V N 6.455 126.489 119.914 0.201 0.000 2.614 19 V HA 0.105 4.403 4.120 0.063 -0.141 0.291 19 V C -0.688 175.478 176.094 0.119 0.000 1.049 19 V CA 0.045 62.425 62.300 0.134 0.000 1.038 19 V CB -0.382 31.563 31.823 0.203 0.000 0.980 19 V HN 0.186 8.553 8.190 0.296 0.000 0.481 20 Q N 6.136 125.986 119.800 0.084 0.000 2.297 20 Q HA 0.270 4.656 4.340 0.076 0.000 0.268 20 Q C -1.338 174.708 176.000 0.076 0.000 1.045 20 Q CA -1.700 54.146 55.803 0.073 0.000 0.861 20 Q CB 3.630 32.399 28.738 0.051 0.000 1.344 20 Q HN -0.172 8.134 8.270 0.060 0.000 0.452 21 K N 2.697 123.137 120.400 0.067 0.000 2.405 21 K HA -0.307 4.061 4.320 0.081 0.000 0.276 21 K C 0.343 176.977 176.600 0.057 0.000 1.099 21 K CA 2.201 58.527 56.287 0.065 0.000 1.120 21 K CB -0.407 32.122 32.500 0.048 0.000 0.877 21 K HN 0.661 8.946 8.250 0.059 0.000 0.472 22 G N 2.142 110.984 108.800 0.069 0.000 2.870 22 G HA2 -0.219 3.771 3.960 0.051 0.000 0.216 22 G HA3 -0.219 3.765 3.960 0.041 0.000 0.216 22 G C -0.439 174.501 174.900 0.066 0.000 0.973 22 G CA -0.515 44.618 45.100 0.055 0.000 0.807 22 G HN 0.179 8.524 8.290 0.090 0.000 0.573 23 S N 1.410 117.171 115.700 0.100 0.000 2.560 23 S HA -0.211 4.278 4.470 0.032 0.000 0.284 23 S C -0.965 173.723 174.600 0.146 0.000 1.327 23 S CA 0.889 59.159 58.200 0.116 0.000 1.055 23 S CB 0.826 64.178 63.200 0.254 0.000 0.868 23 S HN -0.502 7.880 8.310 0.121 0.000 0.506 24 D N 6.966 127.435 120.400 0.115 0.000 2.636 24 D HA 0.385 5.098 4.640 0.122 0.000 0.275 24 D C -1.611 174.765 176.300 0.127 0.000 1.130 24 D CA -2.328 51.738 54.000 0.110 0.000 1.031 24 D CB 0.041 40.878 40.800 0.062 0.000 1.451 24 D HN 0.342 8.653 8.370 0.063 0.097 0.505 25 P HA -0.086 4.422 4.420 0.147 0.000 0.220 25 P C -0.304 177.041 177.300 0.076 0.000 1.152 25 P CA 1.912 65.075 63.100 0.105 0.000 0.812 25 P CB 0.717 32.462 31.700 0.076 0.000 0.792 26 K N -3.461 116.969 120.400 0.050 0.000 2.402 26 K HA 0.193 4.686 4.320 0.032 -0.154 0.204 26 K C -1.329 175.278 176.600 0.011 0.000 1.056 26 K CA -0.357 55.948 56.287 0.030 0.000 1.069 26 K CB 1.211 33.727 32.500 0.026 0.000 0.888 26 K HN 0.007 8.266 8.250 0.049 0.021 0.546 27 K N -1.426 118.980 120.400 0.009 0.000 2.513 27 K HA 0.498 4.934 4.320 -0.019 -0.127 0.251 27 K C -2.548 174.031 176.600 -0.036 0.000 0.939 27 K CA -0.852 55.429 56.287 -0.010 0.000 0.793 27 K CB 3.548 36.052 32.500 0.006 0.000 1.241 27 K HN -0.791 7.297 8.250 0.028 0.179 0.431 28 L N 3.431 124.606 121.223 -0.079 0.000 2.385 28 L HA 0.456 4.707 4.340 -0.148 0.000 0.273 28 L C -2.479 174.340 176.870 -0.085 0.000 0.990 28 L CA -1.028 53.721 54.840 -0.152 0.000 0.821 28 L CB 4.300 46.172 42.059 -0.312 0.000 1.279 28 L HN 0.639 8.831 8.230 -0.064 0.000 0.412 29 V N 3.553 123.423 119.914 -0.073 0.000 2.444 29 V HA 0.405 4.537 4.120 0.020 0.000 0.294 29 V C -1.426 174.666 176.094 -0.004 0.000 1.022 29 V CA -1.017 61.278 62.300 -0.008 0.000 0.850 29 V CB 1.582 33.412 31.823 0.010 0.000 0.992 29 V HN 0.272 8.401 8.190 -0.100 0.000 0.426 30 L N 5.935 127.190 121.223 0.053 0.000 2.445 30 L HA 0.651 5.151 4.340 0.062 -0.123 0.262 30 L C -2.139 174.822 176.870 0.150 0.000 0.974 30 L CA -0.987 53.902 54.840 0.081 0.000 0.822 30 L CB 4.152 46.245 42.059 0.056 0.000 1.339 30 L HN 0.652 8.940 8.230 0.097 0.000 0.409 31 D N 1.146 121.622 120.400 0.126 0.000 2.256 31 D HA 0.270 5.002 4.640 0.152 0.000 0.250 31 D C -1.675 174.698 176.300 0.121 0.000 1.093 31 D CA -0.787 53.289 54.000 0.127 0.000 0.882 31 D CB 2.084 42.928 40.800 0.073 0.000 1.185 31 D HN 0.983 9.296 8.370 0.108 0.122 0.437 32 I N 4.048 124.725 120.570 0.178 0.000 2.465 32 I HA 0.642 4.895 4.170 -0.226 -0.219 0.291 32 I C -0.667 175.479 176.117 0.048 0.000 1.014 32 I CA -1.411 59.895 61.300 0.011 0.000 1.093 32 I CB 2.840 40.884 38.000 0.073 0.000 1.267 32 I HN -0.006 8.374 8.210 0.284 0.000 0.431 33 K N 7.380 127.727 120.400 -0.088 0.000 2.307 33 K HA 0.352 4.712 4.320 0.067 0.000 0.263 33 K C -2.193 174.412 176.600 0.009 0.000 0.973 33 K CA -1.123 55.155 56.287 -0.014 0.000 0.846 33 K CB 1.872 34.331 32.500 -0.068 0.000 1.100 33 K HN 0.326 8.419 8.250 -0.262 0.000 0.438 34 Y N 7.613 127.905 120.300 -0.014 0.000 2.338 34 Y HA 0.552 5.210 4.550 -0.090 -0.162 0.328 34 Y C -0.965 174.941 175.900 0.011 0.000 0.965 34 Y CA -1.294 56.808 58.100 0.002 0.000 1.208 34 Y CB 1.995 40.545 38.460 0.150 0.000 1.132 34 Y HN 0.523 8.938 8.280 0.226 0.000 0.469 35 T N 11.125 125.386 114.554 -0.489 0.000 2.791 35 T HA 0.293 4.538 4.350 -0.175 0.000 0.288 35 T C -1.980 172.443 174.700 -0.461 0.000 0.999 35 T CA -0.038 61.864 62.100 -0.330 0.000 0.952 35 T CB 1.524 70.271 68.868 -0.202 0.000 0.938 35 T HN 0.866 8.654 8.240 -0.577 0.107 0.444 36 R N 6.075 126.400 120.500 -0.291 0.000 2.574 36 R HA 0.731 4.942 4.340 -0.214 0.000 0.288 36 R C -2.194 174.077 176.300 -0.048 0.000 1.004 36 R CA -3.434 52.556 56.100 -0.182 0.000 0.895 36 R CB 4.167 34.426 30.300 -0.067 0.000 1.191 36 R HN 0.409 8.589 8.270 -0.150 0.000 0.444 37 P HA 0.069 4.483 4.420 -0.009 0.000 0.274 37 P C 0.201 177.515 177.300 0.024 0.000 1.291 37 P CA 0.687 63.784 63.100 -0.005 0.000 0.815 37 P CB -1.119 30.580 31.700 -0.002 0.000 0.897 38 G N 5.594 114.412 108.800 0.030 0.000 2.176 38 G HA2 -0.393 3.589 3.960 0.037 0.000 0.253 38 G HA3 -0.393 3.592 3.960 0.042 0.000 0.253 38 G C -1.176 173.759 174.900 0.059 0.000 0.979 38 G CA -0.183 44.942 45.100 0.042 0.000 0.641 38 G HN 0.503 8.807 8.290 0.023 0.000 0.530 39 D N -0.928 119.519 120.400 0.078 0.000 2.592 39 D HA 0.374 5.077 4.640 0.106 0.000 0.263 39 D C -2.254 174.156 176.300 0.184 0.000 1.132 39 D CA -0.916 53.159 54.000 0.125 0.000 0.996 39 D CB 3.141 44.032 40.800 0.152 0.000 1.442 39 D HN -0.556 7.662 8.370 0.063 0.190 0.486 40 S N -2.079 113.769 115.700 0.247 0.000 2.596 40 S HA 0.250 4.984 4.470 0.441 0.000 0.270 40 S C -1.673 173.082 174.600 0.259 0.000 1.155 40 S CA -0.642 57.751 58.200 0.322 0.000 0.827 40 S CB 3.129 66.441 63.200 0.186 0.000 1.130 40 S HN -0.071 8.362 8.310 0.205 0.000 0.467 41 L N 1.884 123.223 121.223 0.193 0.000 2.410 41 L HA -0.240 3.835 4.340 -0.596 -0.092 0.273 41 L C -1.318 175.530 176.870 -0.038 0.000 1.152 41 L CA 0.955 55.639 54.840 -0.259 0.000 0.855 41 L CB 0.520 42.416 42.059 -0.272 0.000 1.129 41 L HN 0.805 9.309 8.230 0.456 0.000 0.463 42 A N 5.152 127.923 122.820 -0.082 0.000 1.999 42 A HA 0.313 4.672 4.320 0.066 0.000 0.200 42 A C -0.586 177.019 177.584 0.035 0.000 1.363 42 A CA 0.354 52.399 52.037 0.013 0.000 0.844 42 A CB 2.302 21.302 19.000 0.000 0.000 0.954 42 A HN 1.164 9.083 8.150 -0.179 0.123 0.481 43 E N -2.279 117.856 120.200 -0.108 0.000 2.383 43 E HA 0.309 4.687 4.350 0.046 0.000 0.275 43 E C -2.328 173.969 176.600 -0.505 0.000 0.918 43 E CA -1.064 55.249 56.400 -0.145 0.000 0.764 43 E CB 4.560 34.217 29.700 -0.072 0.000 1.252 43 E HN -0.216 8.036 8.360 -0.180 0.000 0.449 44 V N 1.789 121.285 119.914 -0.697 0.000 2.760 44 V HA 0.702 4.550 4.120 -0.811 -0.214 0.309 44 V C -1.682 174.203 176.094 -0.348 0.000 1.077 44 V CA -1.175 60.579 62.300 -0.911 0.000 0.910 44 V CB 4.049 34.755 31.823 -1.861 0.000 1.008 44 V HN 0.357 8.267 8.190 -0.466 0.000 0.424 45 E N 4.299 124.455 120.200 -0.073 0.000 2.288 45 E HA 0.558 5.062 4.350 0.132 -0.075 0.268 45 E C -2.368 174.496 176.600 0.440 0.000 0.885 45 E CA -1.697 54.816 56.400 0.189 0.000 0.767 45 E CB 4.537 34.358 29.700 0.201 0.000 1.220 45 E HN 0.481 8.809 8.360 -0.053 0.000 0.427 46 L N 2.752 124.136 121.223 0.268 0.000 2.356 46 L HA 0.814 5.134 4.340 -0.344 -0.187 0.277 46 L C -2.247 174.390 176.870 -0.388 0.000 0.996 46 L CA -1.698 53.050 54.840 -0.153 0.000 0.822 46 L CB 3.862 45.827 42.059 -0.157 0.000 1.256 46 L HN 1.183 9.421 8.230 0.208 0.117 0.413 47 R N 6.054 125.973 120.500 -0.969 0.000 2.494 47 R HA 0.515 4.457 4.340 -0.663 0.000 0.305 47 R C -1.342 174.594 176.300 -0.607 0.000 0.959 47 R CA -1.968 53.512 56.100 -1.033 0.000 0.864 47 R CB 3.276 32.273 30.300 -2.171 0.000 1.159 47 R HN 0.978 8.399 8.270 -1.224 0.115 0.446 48 Q N 5.206 124.812 119.800 -0.323 0.000 2.417 48 Q HA -0.044 4.413 4.340 0.196 0.000 0.241 48 Q C -0.405 175.505 176.000 -0.150 0.000 1.008 48 Q CA 0.466 56.230 55.803 -0.065 0.000 0.901 48 Q CB 1.245 29.979 28.738 -0.007 0.000 1.259 48 Q HN 0.696 8.779 8.270 -0.311 0.000 0.489 49 H N 3.803 122.740 119.070 -0.222 0.000 2.790 49 H HA -0.142 4.261 4.556 -0.254 0.000 0.358 49 H C 0.845 176.071 175.328 -0.171 0.000 1.103 49 H CA 2.556 58.454 56.048 -0.250 0.000 1.426 49 H CB 0.650 30.217 29.762 -0.325 0.000 1.424 49 H HN 0.101 8.352 8.280 -0.047 0.000 0.599 50 G N 5.846 114.049 108.800 -0.995 0.000 2.196 50 G HA2 -0.369 3.219 3.960 -0.621 0.000 0.268 50 G HA3 -0.369 3.269 3.960 -0.537 0.000 0.268 50 G C -1.135 173.577 174.900 -0.314 0.000 0.975 50 G CA 0.517 45.242 45.100 -0.626 0.000 0.648 50 G HN 0.566 8.116 8.290 -1.235 0.000 0.538 51 S N -0.132 115.401 115.700 -0.277 0.000 2.578 51 S HA 0.200 4.578 4.470 -0.154 0.000 0.301 51 S C -0.578 173.904 174.600 -0.196 0.000 1.091 51 S CA -1.528 56.555 58.200 -0.195 0.000 1.032 51 S CB 1.731 64.825 63.200 -0.177 0.000 1.064 51 S HN -0.624 7.401 8.310 -0.320 0.093 0.508 52 E N 1.720 121.844 120.200 -0.127 0.000 2.624 52 E HA 0.093 4.390 4.350 -0.088 0.000 0.210 52 E C -1.177 175.413 176.600 -0.016 0.000 0.997 52 E CA -0.445 55.913 56.400 -0.069 0.000 0.999 52 E CB 0.058 29.744 29.700 -0.022 0.000 1.040 52 E HN 0.271 8.571 8.360 -0.101 0.000 0.469 53 E N 1.692 121.850 120.200 -0.070 0.000 2.149 53 E HA 0.209 4.615 4.350 0.093 0.000 0.255 53 E C -1.039 175.549 176.600 -0.020 0.000 0.888 53 E CA -1.590 54.816 56.400 0.010 0.000 0.742 53 E CB 0.953 30.651 29.700 -0.003 0.000 1.164 53 E HN -0.784 7.431 8.360 -0.132 0.067 0.422 54 W N 5.635 126.913 121.300 -0.036 0.000 2.251 54 W HA -0.168 4.455 4.660 -0.062 0.000 0.327 54 W C 0.161 176.659 176.519 -0.035 0.000 1.361 54 W CA 0.971 58.289 57.345 -0.045 0.000 1.234 54 W CB 0.413 29.850 29.460 -0.039 0.000 1.212 54 W HN 0.403 8.845 8.180 0.437 0.000 0.557 55 E N 4.542 124.818 120.200 0.126 0.000 2.166 55 E HA 0.430 4.833 4.350 0.089 0.000 0.275 55 E C -1.649 175.024 176.600 0.123 0.000 0.941 55 E CA -3.175 53.277 56.400 0.086 0.000 0.784 55 E CB 2.730 32.438 29.700 0.013 0.000 1.115 55 E HN 0.872 9.123 8.360 0.035 0.130 0.399 56 P HA 0.078 4.571 4.420 0.121 0.000 0.275 56 P C -1.531 175.857 177.300 0.146 0.000 1.227 56 P CA -0.185 62.988 63.100 0.120 0.000 0.781 56 P CB 0.753 32.511 31.700 0.098 0.000 0.906 57 L N 2.436 123.788 121.223 0.214 0.000 2.334 57 L HA 0.358 4.936 4.340 0.223 -0.105 0.275 57 L C 0.608 177.707 176.870 0.382 0.000 1.036 57 L CA -0.944 54.088 54.840 0.319 0.000 0.807 57 L CB 1.465 43.789 42.059 0.441 0.000 1.231 57 L HN -0.304 8.043 8.230 0.195 0.000 0.438 58 T N 4.939 119.623 114.554 0.218 0.000 2.767 58 T HA 0.143 4.525 4.350 0.054 0.000 0.288 58 T C -1.133 173.450 174.700 -0.196 0.000 0.963 58 T CA -0.617 61.506 62.100 0.039 0.000 1.019 58 T CB 0.814 69.681 68.868 -0.002 0.000 0.923 58 T HN 0.599 8.949 8.240 0.183 0.000 0.468 59 K N 8.031 128.097 120.400 -0.557 0.000 2.363 59 K HA -0.020 3.473 4.320 -1.610 -0.139 0.289 59 K C -0.299 175.984 176.600 -0.529 0.000 1.063 59 K CA 0.680 56.327 56.287 -1.067 0.000 0.967 59 K CB 0.252 32.031 32.500 -1.201 0.000 0.987 59 K HN 0.521 8.526 8.250 -0.409 0.000 0.473 60 K N 7.811 127.958 120.400 -0.423 0.000 2.334 60 K HA 0.171 4.372 4.320 -0.200 0.000 0.265 60 K C 0.306 176.784 176.600 -0.203 0.000 1.039 60 K CA -0.916 55.233 56.287 -0.230 0.000 0.920 60 K CB 0.324 32.741 32.500 -0.139 0.000 1.160 60 K HN 0.473 8.327 8.250 -0.490 0.102 0.451 61 G N 7.427 116.123 108.800 -0.174 0.000 3.181 61 G HA2 -0.536 3.360 3.960 -0.106 0.000 0.322 61 G HA3 -0.536 3.366 3.960 -0.097 0.000 0.322 61 G C -0.176 174.637 174.900 -0.145 0.000 1.246 61 G CA 1.992 47.016 45.100 -0.127 0.000 0.989 61 G HN 0.645 8.832 8.290 -0.172 0.000 0.607 62 N N 3.314 121.942 118.700 -0.121 0.000 2.240 62 N HA 0.407 5.083 4.740 -0.108 0.000 0.240 62 N C -1.753 173.712 175.510 -0.074 0.000 1.277 62 N CA -0.551 52.445 53.050 -0.090 0.000 0.873 62 N CB 2.115 40.584 38.487 -0.031 0.000 1.222 62 N HN -0.290 8.030 8.380 -0.099 0.000 0.507 63 V N -5.559 114.267 119.914 -0.148 0.000 3.156 63 V HA 0.630 4.936 4.120 0.116 -0.116 0.311 63 V C -2.396 173.566 176.094 -0.221 0.000 1.208 63 V CA -2.521 59.755 62.300 -0.039 0.000 1.063 63 V CB 3.189 35.022 31.823 0.017 0.000 1.098 63 V HN -0.251 7.705 8.190 -0.205 0.111 0.452 64 W N -2.338 118.967 121.300 0.009 0.000 2.736 64 W HA 0.561 5.388 4.660 -0.001 -0.167 0.335 64 W C -1.429 175.099 176.519 0.015 0.000 1.059 64 W CA -1.033 56.319 57.345 0.012 0.000 1.226 64 W CB 3.712 33.189 29.460 0.028 0.000 1.416 64 W HN 0.589 8.976 8.180 0.345 0.000 0.505 65 E N 1.575 121.895 120.200 0.199 0.000 2.288 65 E HA 0.793 5.344 4.350 0.100 -0.142 0.268 65 E C -2.285 174.384 176.600 0.115 0.000 0.885 65 E CA -1.910 54.556 56.400 0.111 0.000 0.767 65 E CB 4.757 34.480 29.700 0.039 0.000 1.220 65 E HN 0.320 8.789 8.360 0.182 0.000 0.427 66 V N 4.165 124.119 119.914 0.066 0.000 2.686 66 V HA 0.347 4.507 4.120 0.065 0.000 0.306 66 V C -2.635 173.460 176.094 0.001 0.000 1.065 66 V CA -1.654 60.674 62.300 0.046 0.000 0.894 66 V CB 3.980 35.829 31.823 0.042 0.000 1.004 66 V HN 0.663 8.874 8.190 0.035 0.000 0.424 67 K N 7.325 127.729 120.400 0.006 0.000 2.345 67 K HA 0.520 4.944 4.320 -0.012 -0.110 0.255 67 K C -1.476 175.122 176.600 -0.004 0.000 0.934 67 K CA -1.441 54.844 56.287 -0.003 0.000 0.801 67 K CB 2.314 34.818 32.500 0.006 0.000 1.137 67 K HN 0.540 8.802 8.250 0.019 0.000 0.424 68 S N 3.132 118.828 115.700 -0.008 0.000 2.648 68 S HA 0.233 4.701 4.470 -0.004 0.000 0.305 68 S C -0.103 174.500 174.600 0.004 0.000 1.094 68 S CA -1.900 56.297 58.200 -0.004 0.000 0.983 68 S CB 1.523 64.719 63.200 -0.008 0.000 1.101 68 S HN 0.291 8.595 8.310 -0.009 0.000 0.514 69 S N 1.045 116.748 115.700 0.004 0.000 2.558 69 S HA 0.171 4.646 4.470 0.008 0.000 0.217 69 S C -0.208 174.398 174.600 0.010 0.000 0.975 69 S CA 1.385 59.589 58.200 0.007 0.000 0.912 69 S CB 0.348 63.551 63.200 0.005 0.000 0.776 69 S HN 0.449 8.760 8.310 0.002 0.000 0.526 70 K N 0.035 120.443 120.400 0.013 0.000 2.372 70 K HA 0.484 4.815 4.320 0.019 0.000 0.251 70 K C -2.754 173.867 176.600 0.034 0.000 1.055 70 K CA -2.872 53.427 56.287 0.020 0.000 0.879 70 K CB 1.854 34.363 32.500 0.014 0.000 1.384 70 K HN -0.596 7.598 8.250 0.010 0.062 0.465 71 P HA 0.281 4.995 4.420 0.075 -0.249 0.271 71 P C -0.470 176.895 177.300 0.108 0.000 1.216 71 P CA -0.404 62.739 63.100 0.072 0.000 0.771 71 P CB 0.465 32.205 31.700 0.066 0.000 0.864 72 L N 3.396 124.716 121.223 0.162 0.000 2.397 72 L HA 0.015 4.508 4.340 0.255 0.000 0.271 72 L C -0.235 176.863 176.870 0.381 0.000 1.148 72 L CA 0.430 55.453 54.840 0.305 0.000 0.825 72 L CB 0.377 42.586 42.059 0.251 0.000 1.117 72 L HN -0.389 7.929 8.230 0.147 0.000 0.456 73 V N 2.854 122.956 119.914 0.314 0.000 2.444 73 V HA 0.143 4.269 4.120 0.011 0.000 0.294 73 V C -0.933 174.807 176.094 -0.591 0.000 1.022 73 V CA -0.851 61.439 62.300 -0.017 0.000 0.850 73 V CB 3.278 35.118 31.823 0.028 0.000 0.992 73 V HN -0.131 8.299 8.190 0.401 0.000 0.426 74 G N 5.017 113.304 108.800 -0.855 0.000 2.522 74 G HA2 0.418 3.253 3.960 -1.991 0.000 0.304 74 G HA3 0.418 3.829 3.960 -1.090 -0.105 0.304 74 G C -2.470 171.964 174.900 -0.777 0.000 1.210 74 G CA -2.531 41.813 45.100 -1.260 0.000 0.960 74 G HN -0.007 8.012 8.290 -0.452 0.000 0.497 75 P HA 0.112 4.379 4.420 -0.522 -0.160 0.271 75 P C -1.834 175.138 177.300 -0.546 0.000 1.218 75 P CA -0.235 62.542 63.100 -0.539 0.000 0.780 75 P CB 1.168 32.694 31.700 -0.290 0.000 0.901 76 F N -0.297 119.602 119.950 -0.085 0.000 2.377 76 F HA 0.089 4.441 4.527 -0.292 0.000 0.328 76 F C -0.348 175.250 175.800 -0.336 0.000 1.094 76 F CA -0.392 57.459 58.000 -0.247 0.000 1.093 76 F CB 1.890 40.760 39.000 -0.217 0.000 1.214 76 F HN 0.677 8.775 8.300 -0.156 0.109 0.518 77 N N -1.218 117.199 118.700 -0.472 0.000 2.361 77 N HA 0.471 5.324 4.740 0.033 -0.094 0.302 77 N C -1.411 173.747 175.510 -0.586 0.000 1.074 77 N CA -0.405 52.438 53.050 -0.344 0.000 0.850 77 N CB 3.184 41.426 38.487 -0.408 0.000 1.228 77 N HN 0.362 8.392 8.380 -0.583 0.000 0.491 78 F N 0.105 120.325 119.950 0.450 0.000 2.561 78 F HA 0.751 5.934 4.527 0.726 -0.220 0.313 78 F C -1.325 174.982 175.800 0.844 0.000 1.126 78 F CA -1.258 57.142 58.000 0.667 0.000 0.918 78 F CB 4.399 43.630 39.000 0.384 0.000 1.199 78 F HN 0.744 9.430 8.300 0.644 0.000 0.444 79 R N 1.855 122.804 120.500 0.749 0.000 2.589 79 R HA 0.635 5.272 4.340 0.328 -0.100 0.293 79 R C -1.940 174.616 176.300 0.425 0.000 0.963 79 R CA -1.410 54.853 56.100 0.271 0.000 0.905 79 R CB 3.684 33.687 30.300 -0.494 0.000 1.144 79 R HN 0.823 9.441 8.270 0.763 0.110 0.459 80 F N 3.499 123.486 119.950 0.061 0.000 2.532 80 F HA 0.709 5.293 4.527 -0.132 -0.136 0.321 80 F C -1.543 174.175 175.800 -0.136 0.000 1.089 80 F CA -1.846 56.132 58.000 -0.036 0.000 0.926 80 F CB 4.661 43.728 39.000 0.113 0.000 1.168 80 F HN 1.286 9.710 8.300 0.428 0.133 0.459 81 M N 4.267 123.796 119.600 -0.119 0.000 2.259 81 M HA 0.893 5.549 4.480 -0.040 -0.201 0.304 81 M C -2.115 174.112 176.300 -0.122 0.000 1.019 81 M CA -1.482 53.761 55.300 -0.094 0.000 0.922 81 M CB 3.943 36.483 32.600 -0.101 0.000 1.600 81 M HN 1.090 9.210 8.290 -0.283 0.000 0.433 82 S N 6.819 122.491 115.700 -0.045 0.000 2.565 82 S HA 0.462 5.053 4.470 -0.081 -0.169 0.276 82 S C 1.592 176.202 174.600 0.018 0.000 1.326 82 S CA -0.489 57.711 58.200 0.001 0.000 1.045 82 S CB 1.865 65.146 63.200 0.134 0.000 0.918 82 S HN 1.185 9.347 8.310 0.004 0.150 0.505 83 K N 6.750 127.172 120.400 0.037 0.000 2.089 83 K HA -0.363 3.972 4.320 0.025 0.000 0.210 83 K C 1.578 178.200 176.600 0.037 0.000 1.048 83 K CA 2.964 59.274 56.287 0.038 0.000 0.926 83 K CB -0.413 32.120 32.500 0.055 0.000 0.714 83 K HN 0.894 9.041 8.250 0.054 0.135 0.448 84 G N -4.890 103.941 108.800 0.051 0.000 2.615 84 G HA2 -0.166 3.816 3.960 0.037 0.000 0.213 84 G HA3 -0.166 3.985 3.960 0.052 -0.161 0.213 84 G C 0.360 175.278 174.900 0.030 0.000 1.135 84 G CA 0.270 45.396 45.100 0.043 0.000 0.772 84 G HN -0.307 8.102 8.290 0.071 -0.077 0.542 85 G N -1.220 107.594 108.800 0.022 0.000 2.130 85 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.216 85 G HA3 -0.384 3.581 3.960 0.007 0.000 0.216 85 G C -0.751 174.153 174.900 0.008 0.000 0.999 85 G CA -0.467 44.638 45.100 0.008 0.000 0.686 85 G HN 0.257 8.309 8.290 0.024 0.253 0.515 86 M N -0.157 119.457 119.600 0.022 0.000 2.367 86 M HA 0.113 4.602 4.480 0.016 0.000 0.339 86 M C -0.897 175.411 176.300 0.014 0.000 1.177 86 M CA -0.154 55.163 55.300 0.029 0.000 1.068 86 M CB 1.609 34.251 32.600 0.069 0.000 1.602 86 M HN -0.137 8.173 8.290 0.033 0.000 0.457 87 R N 0.628 121.126 120.500 -0.004 0.000 2.670 87 R HA 0.771 5.271 4.340 -0.021 -0.173 0.289 87 R C -1.208 175.068 176.300 -0.039 0.000 0.965 87 R CA -1.178 54.903 56.100 -0.032 0.000 0.899 87 R CB 3.670 33.923 30.300 -0.077 0.000 1.173 87 R HN 0.213 8.478 8.270 -0.007 0.000 0.456 88 N N 3.414 122.090 118.700 -0.039 0.000 2.235 88 N HA 0.277 4.886 4.740 -0.217 0.000 0.293 88 N C -2.347 172.931 175.510 -0.387 0.000 1.083 88 N CA -0.061 52.871 53.050 -0.196 0.000 0.801 88 N CB 3.895 42.339 38.487 -0.071 0.000 1.559 88 N HN 1.231 9.487 8.380 0.016 0.133 0.472 89 V N 1.265 120.820 119.914 -0.600 0.000 2.604 89 V HA 0.237 4.221 4.120 -0.227 0.000 0.305 89 V C -1.035 174.668 176.094 -0.652 0.000 1.043 89 V CA -0.795 61.238 62.300 -0.444 0.000 0.888 89 V CB 1.603 33.286 31.823 -0.233 0.000 0.995 89 V HN 0.282 8.139 8.190 -0.555 0.000 0.429 90 F N 5.974 126.069 119.950 0.240 0.000 2.477 90 F HA 0.240 4.860 4.527 0.155 0.000 0.335 90 F C -1.319 174.634 175.800 0.254 0.000 1.130 90 F CA -1.320 56.808 58.000 0.214 0.000 0.948 90 F CB 2.725 41.848 39.000 0.205 0.000 1.154 90 F HN 0.820 9.336 8.300 0.361 0.000 0.439 91 D N 1.668 122.258 120.400 0.317 0.000 2.193 91 D HA 0.261 5.173 4.640 0.250 -0.122 0.249 91 D C -0.077 176.334 176.300 0.185 0.000 1.034 91 D CA -0.836 53.303 54.000 0.232 0.000 0.902 91 D CB 1.661 42.558 40.800 0.162 0.000 1.182 91 D HN 0.372 8.899 8.370 0.263 0.000 0.436 92 E N -2.650 117.623 120.200 0.120 0.000 2.252 92 E HA -0.441 3.917 4.350 0.013 0.000 0.218 92 E C 0.302 176.975 176.600 0.120 0.000 1.253 92 E CA 1.047 57.489 56.400 0.070 0.000 0.705 92 E CB -2.277 27.446 29.700 0.039 0.000 1.172 92 E HN -0.058 8.596 8.360 0.090 -0.240 0.369 93 V N -3.550 116.472 119.914 0.180 0.000 2.649 93 V HA -0.210 3.984 4.120 0.122 0.000 0.248 93 V C 0.132 176.267 176.094 0.067 0.000 1.054 93 V CA 2.449 64.812 62.300 0.105 0.000 1.073 93 V CB 0.919 32.702 31.823 -0.066 0.000 0.699 93 V HN -0.372 7.966 8.190 0.247 0.000 0.463 94 I N -2.513 118.138 120.570 0.135 0.000 2.478 94 I HA 0.349 4.476 4.170 -0.072 0.000 0.287 94 I C -3.019 173.140 176.117 0.070 0.000 1.042 94 I CA -3.283 58.051 61.300 0.056 0.000 1.067 94 I CB 2.695 40.745 38.000 0.082 0.000 1.233 94 I HN -1.050 7.317 8.210 0.260 0.000 0.431 95 P HA 0.282 4.610 4.420 -0.153 0.000 0.274 95 P C -1.279 175.996 177.300 -0.042 0.000 1.246 95 P CA -0.040 63.009 63.100 -0.084 0.000 0.795 95 P CB 0.426 32.099 31.700 -0.044 0.000 1.006 96 T N -1.487 112.972 114.554 -0.159 0.000 2.699 96 T HA -0.301 3.979 4.350 -0.116 0.000 0.268 96 T C -0.060 174.725 174.700 0.142 0.000 1.036 96 T CA 3.316 65.378 62.100 -0.063 0.000 1.147 96 T CB -0.092 68.692 68.868 -0.140 0.000 0.862 96 T HN -0.061 8.042 8.240 -0.227 0.000 0.446 97 A N 1.699 124.532 122.820 0.021 0.000 2.527 97 A HA 0.223 4.443 4.320 -0.166 0.000 0.313 97 A C -1.547 176.010 177.584 -0.045 0.000 1.410 97 A CA -0.596 51.401 52.037 -0.068 0.000 1.060 97 A CB -0.663 18.297 19.000 -0.067 0.000 1.137 97 A HN -0.414 7.721 8.150 -0.021 0.003 0.542 98 F N 1.866 121.799 119.950 -0.029 0.000 2.458 98 F HA 0.363 4.750 4.527 -0.234 0.000 0.330 98 F C -1.285 174.556 175.800 0.069 0.000 1.082 98 F CA -2.762 55.173 58.000 -0.107 0.000 0.995 98 F CB 1.441 40.327 39.000 -0.191 0.000 1.170 98 F HN -0.522 7.337 8.300 -0.735 0.000 0.478 99 S N 1.400 117.302 115.700 0.337 0.000 2.638 99 S HA 0.196 4.699 4.470 0.054 0.000 0.298 99 S C -0.836 173.974 174.600 0.349 0.000 1.111 99 S CA -1.157 57.183 58.200 0.234 0.000 1.027 99 S CB 2.142 65.464 63.200 0.204 0.000 1.064 99 S HN -0.243 8.413 8.310 0.578 0.000 0.525 100 I N 2.267 122.972 120.570 0.225 0.000 2.396 100 I HA -0.192 4.145 4.170 0.277 0.000 0.292 100 I C 1.073 177.277 176.117 0.145 0.000 0.999 100 I CA -0.234 61.194 61.300 0.213 0.000 1.310 100 I CB -0.956 37.141 38.000 0.161 0.000 1.404 100 I HN 0.288 8.585 8.210 0.143 0.000 0.496 101 G N 7.991 116.869 108.800 0.130 0.000 2.176 101 G HA2 -0.390 3.607 3.960 0.061 0.000 0.232 101 G HA3 -0.390 3.606 3.960 0.060 0.000 0.232 101 G C -1.671 173.255 174.900 0.044 0.000 0.986 101 G CA -0.134 45.009 45.100 0.072 0.000 0.643 101 G HN 0.529 8.911 8.290 0.153 0.000 0.522 102 K N 1.256 121.693 120.400 0.062 0.000 2.259 102 K HA 0.345 4.607 4.320 -0.097 0.000 0.252 102 K C -0.990 175.496 176.600 -0.190 0.000 0.936 102 K CA -1.537 54.695 56.287 -0.091 0.000 0.810 102 K CB 1.746 34.164 32.500 -0.137 0.000 1.143 102 K HN -0.582 7.699 8.250 0.154 0.061 0.427 103 T N 4.688 119.075 114.554 -0.278 0.000 2.788 103 T HA 0.026 4.424 4.350 -0.037 -0.071 0.287 103 T C -0.361 174.058 174.700 -0.469 0.000 1.007 103 T CA 0.583 62.562 62.100 -0.202 0.000 1.005 103 T CB 0.745 69.535 68.868 -0.130 0.000 1.012 103 T HN 0.146 8.236 8.240 -0.249 0.000 0.530 104 Y N 0.686 121.039 120.300 0.087 0.000 2.294 104 Y HA 0.047 4.647 4.550 0.082 0.000 0.329 104 Y C -1.583 174.412 175.900 0.159 0.000 1.135 104 Y CA -0.219 57.945 58.100 0.106 0.000 1.213 104 Y CB 2.777 41.300 38.460 0.106 0.000 1.141 104 Y HN 0.807 9.087 8.280 0.135 0.081 0.446 105 K N 4.362 124.888 120.400 0.210 0.000 2.095 105 K HA 0.292 4.755 4.320 0.237 0.000 0.252 105 K C -1.821 174.871 176.600 0.154 0.000 0.977 105 K CA -3.192 53.191 56.287 0.160 0.000 0.900 105 K CB 0.061 32.576 32.500 0.024 0.000 1.060 105 K HN -0.049 8.280 8.250 0.132 0.000 0.449 106 P HA -0.011 4.491 4.420 0.138 0.000 0.276 106 P C -0.988 176.398 177.300 0.144 0.000 1.230 106 P CA -0.224 62.947 63.100 0.118 0.000 0.776 106 P CB 0.498 32.234 31.700 0.059 0.000 0.888 107 E N 5.014 125.307 120.200 0.155 0.000 2.280 107 E HA 0.071 4.485 4.350 0.107 0.000 0.264 107 E C -0.332 176.355 176.600 0.144 0.000 1.064 107 E CA -0.817 55.658 56.400 0.126 0.000 0.900 107 E CB 0.721 30.481 29.700 0.101 0.000 1.123 107 E HN 0.061 8.517 8.360 0.160 0.000 0.418 108 E N 0.000 120.267 120.200 0.112 0.000 2.725 108 E HA 0.000 4.425 4.350 0.125 0.000 0.291 108 E CA 0.000 56.462 56.400 0.104 0.000 0.976 108 E CB 0.000 29.745 29.700 0.074 0.000 0.812 108 E HN 0.000 8.415 8.360 0.092 0.000 0.440