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 2jpf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KQQLQEHAPS HANLDVKWLD GLRAGSMALQ GDVKVWMQNL EDLHTRRPDE DATA SEQUENCE FTARLQQSTD ALYSHLEAQW AKQHGTPPTA SDVVGMPQWQ EYTAMLRERF DATA SEQUENCE AGLDTI 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 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 1 K C 0.000 176.594 176.600 -0.010 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 2 Q N 0.183 119.975 119.800 -0.013 0.000 2.478 2 Q HA -0.266 4.060 4.340 -0.023 0.000 0.286 2 Q C -0.208 175.778 176.000 -0.023 0.000 1.299 2 Q CA 0.494 56.285 55.803 -0.021 0.000 0.826 2 Q CB -1.595 27.129 28.738 -0.024 0.000 1.199 2 Q HN 0.477 8.740 8.270 -0.011 0.000 0.451 3 Q N -2.664 117.125 119.800 -0.018 0.000 2.020 3 Q HA -0.235 4.095 4.340 -0.016 0.000 0.202 3 Q C 0.491 176.479 176.000 -0.021 0.000 0.982 3 Q CA 1.511 57.304 55.803 -0.017 0.000 0.838 3 Q CB 0.210 28.941 28.738 -0.012 0.000 0.899 3 Q HN -0.149 8.112 8.270 -0.015 0.000 0.423 4 L N -3.206 118.003 121.223 -0.023 0.000 2.439 4 L HA 0.168 4.495 4.340 -0.022 0.000 0.269 4 L C -0.625 176.219 176.870 -0.043 0.000 1.179 4 L CA -0.496 54.329 54.840 -0.026 0.000 0.828 4 L CB 0.589 42.635 42.059 -0.021 0.000 1.106 4 L HN -0.489 7.729 8.230 -0.020 0.000 0.467 5 Q N 1.137 120.908 119.800 -0.048 0.000 2.221 5 Q HA 0.096 4.372 4.340 -0.107 0.000 0.242 5 Q C -0.534 175.408 176.000 -0.096 0.000 0.940 5 Q CA -0.239 55.514 55.803 -0.083 0.000 0.896 5 Q CB 1.010 29.710 28.738 -0.063 0.000 1.226 5 Q HN 0.141 8.391 8.270 -0.033 0.000 0.463 6 E N 0.334 120.423 120.200 -0.185 0.000 2.407 6 E HA 0.291 4.602 4.350 -0.066 0.000 0.279 6 E C -1.471 174.955 176.600 -0.290 0.000 1.012 6 E CA -0.306 56.006 56.400 -0.147 0.000 0.800 6 E CB 2.030 31.677 29.700 -0.089 0.000 1.276 6 E HN 0.193 8.380 8.360 -0.288 0.000 0.452 7 H N -0.909 118.161 119.070 0.000 0.000 3.068 7 H HA 0.296 4.853 4.556 0.000 0.000 0.342 7 H C -1.553 173.776 175.328 0.002 0.000 1.284 7 H CA 0.240 56.288 56.048 -0.000 0.000 1.181 7 H CB 1.691 31.451 29.762 -0.004 0.000 1.898 7 H HN 0.276 8.586 8.280 0.050 0.000 0.540 8 A N 1.674 124.600 122.820 0.178 0.000 2.586 8 A HA 0.304 4.667 4.320 0.071 0.000 0.290 8 A C -2.949 174.670 177.584 0.059 0.000 1.086 8 A CA -0.895 51.194 52.037 0.087 0.000 0.665 8 A CB 0.671 19.712 19.000 0.067 0.000 1.279 8 A HN 0.249 8.543 8.150 0.240 0.000 0.423 9 P HA 0.175 4.600 4.420 0.008 0.000 0.270 9 P C -1.481 175.855 177.300 0.059 0.000 1.242 9 P CA 0.249 63.368 63.100 0.032 0.000 0.768 9 P CB -0.504 31.214 31.700 0.031 0.000 0.820 10 S N 3.358 119.096 115.700 0.063 0.000 2.615 10 S HA 0.050 4.627 4.470 0.180 0.000 0.268 10 S C -1.229 173.443 174.600 0.120 0.000 1.146 10 S CA -0.556 57.718 58.200 0.123 0.000 0.818 10 S CB 1.564 64.820 63.200 0.094 0.000 1.111 10 S HN 0.003 8.325 8.310 0.020 0.000 0.465 11 H N 0.232 119.304 119.070 0.004 0.000 2.487 11 H HA 0.303 4.853 4.556 -0.010 0.000 0.333 11 H C -0.959 174.367 175.328 -0.003 0.000 1.114 11 H CA 0.034 56.080 56.048 -0.003 0.000 1.310 11 H CB 0.804 30.566 29.762 -0.000 0.000 1.462 11 H HN 0.258 8.728 8.280 0.318 0.000 0.516 12 A N 2.011 124.856 122.820 0.042 0.000 2.344 12 A HA 0.385 4.727 4.320 0.037 0.000 0.307 12 A C -0.408 177.175 177.584 -0.001 0.000 1.151 12 A CA -1.756 50.290 52.037 0.015 0.000 0.842 12 A CB 2.866 21.854 19.000 -0.021 0.000 1.350 12 A HN 0.217 8.348 8.150 -0.032 0.000 0.459 13 N N -1.179 117.508 118.700 -0.021 0.000 2.104 13 N HA -0.413 4.311 4.740 -0.027 0.000 0.190 13 N C 1.447 176.896 175.510 -0.102 0.000 1.024 13 N CA 2.542 55.560 53.050 -0.052 0.000 0.853 13 N CB -0.556 37.889 38.487 -0.070 0.000 1.008 13 N HN 0.526 8.896 8.380 -0.017 0.000 0.424 14 L N -3.857 117.299 121.223 -0.113 0.000 2.043 14 L HA -0.318 3.897 4.340 -0.208 0.000 0.212 14 L C 1.201 177.991 176.870 -0.134 0.000 1.075 14 L CA 2.312 57.062 54.840 -0.148 0.000 0.752 14 L CB -0.914 41.074 42.059 -0.119 0.000 0.891 14 L HN -0.600 7.568 8.230 -0.090 0.008 0.432 15 D N -1.507 118.838 120.400 -0.092 0.000 2.106 15 D HA -0.254 4.336 4.640 -0.083 0.000 0.191 15 D C 0.719 176.992 176.300 -0.044 0.000 0.997 15 D CA 2.490 56.450 54.000 -0.067 0.000 0.834 15 D CB 0.051 40.822 40.800 -0.047 0.000 0.956 15 D HN -0.594 7.630 8.370 -0.081 0.098 0.448 16 V N -0.774 119.119 119.914 -0.035 0.000 2.673 16 V HA -0.257 3.866 4.120 0.005 0.000 0.303 16 V C -0.476 175.557 176.094 -0.103 0.000 1.046 16 V CA 0.686 62.967 62.300 -0.032 0.000 1.126 16 V CB 0.079 31.894 31.823 -0.014 0.000 0.934 16 V HN -0.805 7.369 8.190 -0.027 0.000 0.487 17 K N 4.895 125.263 120.400 -0.052 0.000 2.136 17 K HA -0.064 4.165 4.320 -0.151 0.000 0.237 17 K C 0.167 176.726 176.600 -0.068 0.000 1.048 17 K CA 0.223 56.476 56.287 -0.056 0.000 0.880 17 K CB 0.867 33.414 32.500 0.078 0.000 1.105 17 K HN 0.097 8.345 8.250 -0.005 0.000 0.507 18 W N -3.862 117.437 121.300 -0.002 0.000 1.900 18 W HA -0.183 4.473 4.660 -0.007 0.000 0.357 18 W C 2.217 178.743 176.519 0.012 0.000 1.390 18 W CA 0.239 57.583 57.345 -0.003 0.000 1.428 18 W CB -0.045 29.408 29.460 -0.011 0.000 1.295 18 W HN -0.045 8.326 8.180 0.318 0.000 0.666 19 L N 0.460 121.859 121.223 0.294 0.000 2.261 19 L HA -0.329 4.114 4.340 0.170 0.000 0.216 19 L C 1.245 178.204 176.870 0.150 0.000 1.114 19 L CA 2.094 57.054 54.840 0.199 0.000 0.777 19 L CB -0.849 41.335 42.059 0.207 0.000 0.910 19 L HN 0.195 8.647 8.230 0.370 0.000 0.440 20 D N -4.011 116.471 120.400 0.136 0.000 2.191 20 D HA -0.307 4.274 4.640 -0.099 0.000 0.195 20 D C 0.557 176.858 176.300 0.003 0.000 1.003 20 D CA 1.590 55.591 54.000 0.001 0.000 0.867 20 D CB 0.460 41.253 40.800 -0.011 0.000 0.926 20 D HN -0.018 8.441 8.370 0.214 0.040 0.450 21 G N -2.232 106.606 108.800 0.062 0.000 2.362 21 G HA2 -0.307 3.686 3.960 0.054 0.000 0.656 21 G HA3 -0.307 3.670 3.960 0.028 0.000 0.656 21 G C -2.106 172.826 174.900 0.052 0.000 1.376 21 G CA -0.687 44.442 45.100 0.048 0.000 0.971 21 G HN -0.519 7.814 8.290 0.107 0.021 0.636 22 L N 0.477 121.726 121.223 0.043 0.000 2.356 22 L HA 0.401 4.770 4.340 0.048 0.000 0.277 22 L C 0.663 177.553 176.870 0.034 0.000 0.996 22 L CA -1.239 53.626 54.840 0.042 0.000 0.822 22 L CB 1.703 43.787 42.059 0.041 0.000 1.256 22 L HN 0.292 8.545 8.230 0.038 0.000 0.413 23 R N 4.542 125.061 120.500 0.032 0.000 2.055 23 R HA -0.175 4.181 4.340 0.026 0.000 0.226 23 R C -0.176 176.140 176.300 0.027 0.000 1.135 23 R CA 2.438 58.554 56.100 0.027 0.000 0.959 23 R CB -0.244 30.071 30.300 0.025 0.000 0.854 23 R HN 0.475 8.766 8.270 0.036 0.000 0.431 24 A N -2.350 120.487 122.820 0.029 0.000 2.026 24 A HA 0.152 4.488 4.320 0.025 0.000 0.201 24 A C 1.217 178.821 177.584 0.033 0.000 1.318 24 A CA -0.256 51.798 52.037 0.028 0.000 0.857 24 A CB 0.348 19.364 19.000 0.027 0.000 0.939 24 A HN -0.191 7.978 8.150 0.031 0.000 0.476 25 G N -1.528 107.295 108.800 0.039 0.000 2.681 25 G HA2 -0.199 3.796 3.960 0.059 0.000 0.220 25 G HA3 -0.199 3.789 3.960 0.047 0.000 0.220 25 G C -0.185 174.740 174.900 0.042 0.000 1.210 25 G CA 1.129 46.258 45.100 0.048 0.000 0.783 25 G HN 0.168 8.480 8.290 0.037 0.000 0.609 26 S N -0.773 114.947 115.700 0.034 0.000 2.721 26 S HA 0.096 4.577 4.470 0.019 0.000 0.264 26 S C -0.909 173.706 174.600 0.025 0.000 1.161 26 S CA -0.328 57.887 58.200 0.026 0.000 1.113 26 S CB 1.445 64.662 63.200 0.028 0.000 1.079 26 S HN -0.612 7.719 8.310 0.035 0.000 0.479 27 M N 6.097 125.710 119.600 0.022 0.000 2.553 27 M HA 0.076 4.571 4.480 0.024 0.000 0.255 27 M C 1.498 177.812 176.300 0.023 0.000 1.181 27 M CA 1.776 57.090 55.300 0.023 0.000 1.210 27 M CB 0.717 33.330 32.600 0.021 0.000 1.280 27 M HN 0.414 8.716 8.290 0.018 0.000 0.495 28 A N 0.137 122.969 122.820 0.019 0.000 1.849 28 A HA -0.125 4.209 4.320 0.023 0.000 0.217 28 A C 0.397 177.998 177.584 0.028 0.000 1.202 28 A CA 1.671 53.721 52.037 0.021 0.000 0.629 28 A CB -0.335 18.674 19.000 0.014 0.000 0.834 28 A HN -0.010 8.149 8.150 0.016 0.000 0.447 29 L N -2.557 118.681 121.223 0.025 0.000 2.416 29 L HA 0.087 4.454 4.340 0.045 0.000 0.262 29 L C -0.795 176.097 176.870 0.037 0.000 1.093 29 L CA -1.326 53.535 54.840 0.035 0.000 0.801 29 L CB 1.055 43.131 42.059 0.028 0.000 1.191 29 L HN -0.734 7.507 8.230 0.017 0.000 0.459 30 Q N -0.668 119.161 119.800 0.049 0.000 2.349 30 Q HA 0.068 4.423 4.340 0.025 0.000 0.254 30 Q C 0.668 176.700 176.000 0.054 0.000 0.980 30 Q CA -0.340 55.486 55.803 0.038 0.000 0.924 30 Q CB 0.758 29.506 28.738 0.017 0.000 1.209 30 Q HN 0.327 8.636 8.270 0.065 0.000 0.445 31 G N 5.606 114.435 108.800 0.049 0.000 2.623 31 G HA2 -0.165 3.832 3.960 0.062 0.000 0.214 31 G HA3 -0.165 3.824 3.960 0.049 0.000 0.214 31 G C 0.138 175.085 174.900 0.079 0.000 1.138 31 G CA 1.004 46.139 45.100 0.058 0.000 0.794 31 G HN 0.290 8.603 8.290 0.040 0.000 0.535 32 D N 1.192 121.642 120.400 0.083 0.000 2.078 32 D HA -0.282 4.429 4.640 0.118 0.000 0.193 32 D C 2.268 178.700 176.300 0.221 0.000 0.990 32 D CA 2.930 57.008 54.000 0.130 0.000 0.827 32 D CB -0.535 40.333 40.800 0.114 0.000 0.975 32 D HN 0.003 8.371 8.370 0.060 0.037 0.451 33 V N -4.573 115.453 119.914 0.187 0.000 2.446 33 V HA -0.229 4.135 4.120 0.407 0.000 0.244 33 V C 1.362 177.605 176.094 0.248 0.000 1.039 33 V CA 3.205 65.654 62.300 0.248 0.000 1.045 33 V CB -0.330 31.583 31.823 0.150 0.000 0.681 33 V HN -0.440 7.812 8.190 0.104 0.000 0.459 34 K N -0.059 120.441 120.400 0.168 0.000 2.107 34 K HA -0.329 4.074 4.320 0.138 0.000 0.211 34 K C 2.248 178.938 176.600 0.150 0.000 1.049 34 K CA 3.305 59.676 56.287 0.139 0.000 0.927 34 K CB -0.130 32.428 32.500 0.097 0.000 0.714 34 K HN -0.489 7.843 8.250 0.138 0.000 0.452 35 V N -7.169 112.837 119.914 0.154 0.000 3.174 35 V HA 0.096 4.412 4.120 0.102 -0.135 0.254 35 V C 0.875 177.074 176.094 0.174 0.000 1.120 35 V CA 1.117 63.491 62.300 0.124 0.000 1.114 35 V CB 0.291 32.154 31.823 0.065 0.000 0.756 35 V HN -0.786 7.485 8.190 0.155 0.011 0.467 36 W N 3.419 124.747 121.300 0.045 0.000 2.290 36 W HA -0.398 4.291 4.660 0.047 0.000 0.318 36 W C 1.130 177.686 176.519 0.062 0.000 1.248 36 W CA 4.227 61.609 57.345 0.062 0.000 1.263 36 W CB -0.224 29.294 29.460 0.097 0.000 1.147 36 W HN -0.769 7.507 8.180 0.374 0.129 0.494 37 M N -3.793 116.063 119.600 0.428 0.000 2.115 37 M HA -0.423 4.232 4.480 0.292 0.000 0.261 37 M C 1.713 178.073 176.300 0.100 0.000 1.079 37 M CA 3.752 59.201 55.300 0.249 0.000 1.143 37 M CB -0.423 32.285 32.600 0.180 0.000 1.332 37 M HN -0.808 7.719 8.290 0.400 0.004 0.421 38 Q N 0.457 120.314 119.800 0.096 0.000 2.197 38 Q HA -0.489 3.876 4.340 0.042 0.000 0.211 38 Q C 2.432 178.449 176.000 0.029 0.000 0.993 38 Q CA 3.208 59.043 55.803 0.054 0.000 0.883 38 Q CB -0.713 28.060 28.738 0.059 0.000 0.916 38 Q HN -0.093 8.253 8.270 0.128 0.000 0.418 39 N N -0.138 118.575 118.700 0.021 0.000 2.188 39 N HA -0.199 4.532 4.740 -0.016 0.000 0.184 39 N C 2.387 177.903 175.510 0.010 0.000 1.018 39 N CA 2.673 55.714 53.050 -0.015 0.000 0.858 39 N CB 0.035 38.475 38.487 -0.078 0.000 0.989 39 N HN 0.298 8.683 8.380 0.043 0.021 0.426 40 L N -2.240 119.003 121.223 0.032 0.000 2.270 40 L HA -0.072 4.370 4.340 0.170 0.000 0.210 40 L C 2.171 179.055 176.870 0.023 0.000 1.104 40 L CA 2.187 57.074 54.840 0.078 0.000 0.804 40 L CB -0.655 41.411 42.059 0.012 0.000 0.937 40 L HN 0.107 8.227 8.230 0.028 0.127 0.450 41 E N 0.469 120.654 120.200 -0.025 0.000 2.085 41 E HA -0.508 3.777 4.350 -0.107 0.000 0.194 41 E C 1.663 178.269 176.600 0.009 0.000 0.994 41 E CA 3.937 60.312 56.400 -0.042 0.000 0.801 41 E CB -0.211 29.473 29.700 -0.026 0.000 0.743 41 E HN 0.348 8.603 8.360 -0.015 0.096 0.453 42 D N -1.386 119.028 120.400 0.023 0.000 2.149 42 D HA -0.145 4.508 4.640 0.023 0.000 0.206 42 D C 1.892 178.216 176.300 0.040 0.000 0.967 42 D CA 2.589 56.604 54.000 0.026 0.000 0.848 42 D CB 0.636 41.445 40.800 0.016 0.000 0.998 42 D HN -0.774 7.599 8.370 0.019 0.008 0.474 43 L N -0.488 120.766 121.223 0.052 0.000 1.988 43 L HA -0.265 4.093 4.340 0.029 0.000 0.207 43 L C 1.863 178.789 176.870 0.093 0.000 1.071 43 L CA 2.734 57.609 54.840 0.059 0.000 0.744 43 L CB -0.727 41.370 42.059 0.062 0.000 0.893 43 L HN -0.684 7.574 8.230 0.048 0.000 0.433 44 H N -1.496 117.603 119.070 0.048 0.000 2.437 44 H HA -0.314 4.465 4.556 0.111 -0.156 0.296 44 H C 1.088 176.419 175.328 0.004 0.000 1.121 44 H CA 3.376 59.446 56.048 0.036 0.000 1.255 44 H CB -0.327 29.386 29.762 -0.082 0.000 1.366 44 H HN 0.220 8.520 8.280 0.226 0.116 0.512 45 T N -1.277 113.367 114.554 0.150 0.000 2.653 45 T HA -0.309 4.115 4.350 0.125 0.000 0.268 45 T C 0.964 175.689 174.700 0.042 0.000 1.035 45 T CA 2.778 64.933 62.100 0.093 0.000 1.154 45 T CB -0.024 68.875 68.868 0.051 0.000 0.862 45 T HN -0.320 7.973 8.240 0.134 0.027 0.441 46 R N -0.302 120.207 120.500 0.015 0.000 2.046 46 R HA 0.058 4.396 4.340 -0.004 0.000 0.223 46 R C -0.349 175.927 176.300 -0.040 0.000 1.179 46 R CA 1.147 57.242 56.100 -0.009 0.000 0.952 46 R CB 1.346 31.641 30.300 -0.009 0.000 0.843 46 R HN -0.267 7.924 8.270 0.024 0.094 0.439 47 R N -1.862 118.603 120.500 -0.059 0.000 2.532 47 R HA 0.436 4.713 4.340 -0.104 0.000 0.297 47 R C -1.955 174.255 176.300 -0.150 0.000 0.984 47 R CA -3.298 52.746 56.100 -0.094 0.000 0.884 47 R CB 1.917 32.179 30.300 -0.063 0.000 1.182 47 R HN -0.616 7.632 8.270 -0.037 0.000 0.442 48 P HA -0.094 3.966 4.420 -0.600 0.000 0.214 48 P C 0.859 178.172 177.300 0.021 0.000 1.162 48 P CA 1.938 64.834 63.100 -0.340 0.000 0.874 48 P CB 0.364 31.808 31.700 -0.426 0.000 0.784 49 D N -1.577 118.793 120.400 -0.050 0.000 2.239 49 D HA -0.292 4.296 4.640 -0.086 0.000 0.202 49 D C 1.194 177.392 176.300 -0.170 0.000 0.993 49 D CA 3.212 57.158 54.000 -0.090 0.000 0.874 49 D CB -0.483 40.275 40.800 -0.070 0.000 0.922 49 D HN 0.358 8.685 8.370 -0.071 0.000 0.464 50 E N -2.193 117.933 120.200 -0.124 0.000 2.340 50 E HA -0.186 4.063 4.350 -0.168 0.000 0.194 50 E C 1.613 178.126 176.600 -0.144 0.000 0.996 50 E CA 1.520 57.839 56.400 -0.135 0.000 0.869 50 E CB -0.327 29.324 29.700 -0.080 0.000 0.835 50 E HN -0.019 8.141 8.360 -0.085 0.149 0.493 51 F N 0.463 120.358 119.950 -0.091 0.000 2.115 51 F HA -0.318 4.176 4.527 -0.056 0.000 0.300 51 F C 1.004 176.744 175.800 -0.101 0.000 1.092 51 F CA 2.651 60.618 58.000 -0.055 0.000 1.245 51 F CB -1.074 37.958 39.000 0.054 0.000 0.995 51 F HN 0.009 8.199 8.300 0.067 0.150 0.481 52 T N -2.705 111.052 114.554 -1.329 0.000 2.995 52 T HA -0.346 3.466 4.350 -0.897 0.000 0.269 52 T C 1.431 175.818 174.700 -0.522 0.000 1.091 52 T CA 1.715 63.180 62.100 -1.058 0.000 1.128 52 T CB -0.499 67.744 68.868 -1.041 0.000 0.891 52 T HN -0.471 6.879 8.240 -1.468 0.009 0.492 53 A N 0.364 122.954 122.820 -0.384 0.000 2.066 53 A HA -0.117 4.043 4.320 -0.267 0.000 0.218 53 A C 1.559 179.009 177.584 -0.225 0.000 1.157 53 A CA 2.019 53.899 52.037 -0.261 0.000 0.670 53 A CB -0.639 18.247 19.000 -0.190 0.000 0.804 53 A HN 0.143 7.871 8.150 -0.391 0.188 0.453 54 R N -0.629 119.741 120.500 -0.217 0.000 2.070 54 R HA -0.192 4.058 4.340 -0.150 0.000 0.227 54 R C 2.398 178.541 176.300 -0.262 0.000 1.147 54 R CA 2.601 58.589 56.100 -0.187 0.000 0.924 54 R CB -0.183 30.042 30.300 -0.126 0.000 0.827 54 R HN -0.684 7.300 8.270 -0.218 0.155 0.431 55 L N -3.001 117.983 121.223 -0.398 0.000 2.376 55 L HA 0.109 4.216 4.340 -0.389 0.000 0.219 55 L C 1.638 178.227 176.870 -0.470 0.000 1.133 55 L CA 1.539 56.057 54.840 -0.537 0.000 0.816 55 L CB -1.976 39.428 42.059 -1.091 0.000 0.933 55 L HN -0.322 7.660 8.230 -0.413 0.000 0.449 56 Q N 0.030 119.576 119.800 -0.423 0.000 2.217 56 Q HA -0.418 3.666 4.340 -0.427 0.000 0.209 56 Q C 2.201 178.073 176.000 -0.212 0.000 0.988 56 Q CA 3.060 58.653 55.803 -0.350 0.000 0.878 56 Q CB -0.579 27.975 28.738 -0.306 0.000 0.909 56 Q HN -0.216 7.678 8.270 -0.420 0.124 0.424 57 Q N -4.367 115.355 119.800 -0.130 0.000 2.137 57 Q HA -0.190 4.193 4.340 0.072 0.000 0.198 57 Q C 1.372 177.509 176.000 0.228 0.000 0.960 57 Q CA 2.409 58.247 55.803 0.058 0.000 0.847 57 Q CB 0.320 29.091 28.738 0.054 0.000 0.915 57 Q HN -0.564 7.569 8.270 -0.179 0.029 0.448 58 S N -0.821 114.903 115.700 0.039 0.000 2.325 58 S HA -0.156 4.556 4.470 0.402 0.000 0.214 58 S C 1.850 176.537 174.600 0.145 0.000 1.031 58 S CA 2.855 61.133 58.200 0.130 0.000 0.972 58 S CB 0.177 63.340 63.200 -0.062 0.000 0.908 58 S HN -0.263 7.873 8.310 -0.116 0.105 0.453 59 T N 2.858 117.403 114.554 -0.016 0.000 2.836 59 T HA -0.435 3.984 4.350 0.115 0.000 0.268 59 T C 1.390 176.123 174.700 0.055 0.000 1.080 59 T CA 4.246 66.347 62.100 0.003 0.000 1.128 59 T CB -0.573 68.181 68.868 -0.190 0.000 0.839 59 T HN 0.170 8.318 8.240 -0.153 0.000 0.507 60 D N 0.850 121.268 120.400 0.030 0.000 2.116 60 D HA -0.362 4.283 4.640 0.008 0.000 0.193 60 D C 1.609 177.983 176.300 0.123 0.000 0.998 60 D CA 3.714 57.742 54.000 0.047 0.000 0.836 60 D CB -0.128 40.679 40.800 0.012 0.000 0.951 60 D HN -0.469 7.845 8.370 0.015 0.064 0.449 61 A N -0.582 122.320 122.820 0.137 0.000 1.884 61 A HA -0.354 3.987 4.320 0.034 0.000 0.219 61 A C 1.904 179.610 177.584 0.202 0.000 1.197 61 A CA 3.720 55.829 52.037 0.120 0.000 0.637 61 A CB -0.682 18.413 19.000 0.157 0.000 0.827 61 A HN 0.196 8.458 8.150 0.192 0.003 0.450 62 L N -1.362 120.004 121.223 0.237 0.000 2.027 62 L HA -0.317 4.252 4.340 0.381 0.000 0.206 62 L C 1.796 178.834 176.870 0.280 0.000 1.074 62 L CA 2.726 57.746 54.840 0.300 0.000 0.745 62 L CB -0.440 41.794 42.059 0.293 0.000 0.898 62 L HN -0.596 7.762 8.230 0.213 0.000 0.433 63 Y N -0.373 119.992 120.300 0.108 0.000 2.102 63 Y HA -0.544 4.112 4.550 0.177 0.000 0.280 63 Y C 2.525 178.487 175.900 0.103 0.000 1.178 63 Y CA 4.055 62.215 58.100 0.101 0.000 1.146 63 Y CB -0.216 38.252 38.460 0.013 0.000 0.968 63 Y HN 0.605 9.085 8.280 0.333 0.000 0.504 64 S N -2.046 113.808 115.700 0.256 0.000 2.371 64 S HA -0.227 4.337 4.470 0.156 0.000 0.221 64 S C 1.749 176.448 174.600 0.165 0.000 1.036 64 S CA 2.915 61.218 58.200 0.171 0.000 0.965 64 S CB 0.036 63.309 63.200 0.121 0.000 0.845 64 S HN 0.197 8.664 8.310 0.262 0.000 0.475 65 H N 4.026 123.155 119.070 0.098 0.000 2.394 65 H HA -0.296 4.306 4.556 0.077 0.000 0.297 65 H C 2.395 177.801 175.328 0.131 0.000 1.113 65 H CA 3.431 59.538 56.048 0.098 0.000 1.277 65 H CB -0.056 29.766 29.762 0.101 0.000 1.370 65 H HN 0.174 8.515 8.280 0.283 0.109 0.506 66 L N -1.171 120.043 121.223 -0.014 0.000 1.993 66 L HA -0.273 4.012 4.340 -0.092 0.000 0.206 66 L C 1.736 178.633 176.870 0.046 0.000 1.074 66 L CA 3.742 58.562 54.840 -0.034 0.000 0.746 66 L CB -0.022 42.019 42.059 -0.031 0.000 0.896 66 L HN 0.441 8.726 8.230 0.119 0.017 0.435 67 E N -1.672 118.546 120.200 0.030 0.000 2.171 67 E HA -0.451 3.923 4.350 0.041 0.000 0.197 67 E C 1.314 177.964 176.600 0.084 0.000 0.997 67 E CA 2.909 59.340 56.400 0.051 0.000 0.810 67 E CB 0.054 29.783 29.700 0.047 0.000 0.738 67 E HN -0.689 7.684 8.360 0.022 0.000 0.467 68 A N -2.516 120.348 122.820 0.074 0.000 1.844 68 A HA -0.015 4.347 4.320 0.070 0.000 0.212 68 A C 2.163 179.784 177.584 0.061 0.000 1.221 68 A CA 2.217 54.297 52.037 0.071 0.000 0.607 68 A CB -0.172 18.876 19.000 0.080 0.000 0.878 68 A HN 0.238 8.300 8.150 0.068 0.129 0.451 69 Q N -0.831 118.977 119.800 0.013 0.000 1.993 69 Q HA -0.219 4.131 4.340 0.016 0.000 0.202 69 Q C 2.171 178.186 176.000 0.024 0.000 0.984 69 Q CA 2.639 58.426 55.803 -0.026 0.000 0.837 69 Q CB -0.185 28.409 28.738 -0.240 0.000 0.902 69 Q HN -0.025 8.111 8.270 -0.024 0.120 0.423 70 W N 0.387 121.612 121.300 -0.124 0.000 2.331 70 W HA -0.338 4.289 4.660 -0.055 0.000 0.291 70 W C 1.693 178.203 176.519 -0.015 0.000 1.214 70 W CA 2.956 60.261 57.345 -0.066 0.000 1.228 70 W CB -0.342 29.073 29.460 -0.075 0.000 1.135 70 W HN 0.229 8.403 8.180 0.153 0.099 0.537 71 A N -1.331 121.620 122.820 0.218 0.000 2.009 71 A HA -0.560 3.886 4.320 0.209 0.000 0.222 71 A C 1.551 179.185 177.584 0.082 0.000 1.175 71 A CA 3.014 55.143 52.037 0.154 0.000 0.651 71 A CB -1.041 18.019 19.000 0.100 0.000 0.815 71 A HN -0.212 7.927 8.150 0.196 0.128 0.459 72 K N -3.723 116.687 120.400 0.016 0.000 2.057 72 K HA -0.331 3.982 4.320 -0.012 0.000 0.207 72 K C 2.774 179.337 176.600 -0.063 0.000 1.049 72 K CA 2.228 58.496 56.287 -0.031 0.000 0.931 72 K CB -0.583 31.883 32.500 -0.057 0.000 0.714 72 K HN -0.310 7.814 8.250 0.015 0.135 0.440 73 Q N -2.118 117.602 119.800 -0.133 0.000 1.985 73 Q HA -0.260 3.990 4.340 -0.150 0.000 0.207 73 Q C 1.850 177.911 176.000 0.101 0.000 0.996 73 Q CA 2.517 58.251 55.803 -0.116 0.000 0.851 73 Q CB 0.257 28.724 28.738 -0.452 0.000 0.921 73 Q HN -0.058 7.985 8.270 -0.200 0.106 0.418 74 H N -5.491 113.580 119.070 0.000 0.000 2.176 74 H HA 0.158 4.726 4.556 0.019 0.000 0.228 74 H C 0.731 176.095 175.328 0.060 0.000 0.879 74 H CA 0.514 56.593 56.048 0.051 0.000 1.027 74 H CB 2.823 32.650 29.762 0.108 0.000 1.356 74 H HN -0.626 7.821 8.280 0.280 0.000 0.425 75 G N -1.338 107.606 108.800 0.239 0.000 2.253 75 G HA2 -0.457 3.592 3.960 0.148 0.000 0.251 75 G HA3 -0.457 3.556 3.960 0.103 0.009 0.251 75 G C 0.183 175.160 174.900 0.129 0.000 0.998 75 G CA 1.225 46.414 45.100 0.149 0.000 0.621 75 G HN 0.373 8.855 8.290 0.321 0.000 0.524 76 T N -1.044 113.602 114.554 0.153 0.000 2.866 76 T HA -0.007 4.392 4.350 0.081 0.000 0.250 76 T C -0.956 173.798 174.700 0.090 0.000 1.033 76 T CA 1.629 63.795 62.100 0.110 0.000 1.145 76 T CB -0.320 68.617 68.868 0.114 0.000 0.866 76 T HN -0.194 8.065 8.240 0.216 0.111 0.434 77 P HA 0.210 4.639 4.420 0.015 0.000 0.221 77 P C -2.121 175.180 177.300 0.002 0.000 1.150 77 P CA 0.538 63.657 63.100 0.032 0.000 0.800 77 P CB -1.635 30.063 31.700 -0.004 0.000 0.787 78 P HA -0.064 4.310 4.420 -0.076 0.000 0.269 78 P C -1.574 175.737 177.300 0.019 0.000 1.263 78 P CA 0.083 63.197 63.100 0.025 0.000 0.813 78 P CB -0.371 31.418 31.700 0.149 0.000 0.868 79 T N 3.235 117.779 114.554 -0.017 0.000 2.893 79 T HA -0.025 4.342 4.350 0.028 0.000 0.337 79 T C 0.148 174.852 174.700 0.006 0.000 1.587 79 T CA -0.552 61.553 62.100 0.009 0.000 1.066 79 T CB 3.176 72.055 68.868 0.018 0.000 1.414 79 T HN -0.777 7.426 8.240 -0.063 0.000 0.488 80 A N 2.121 124.971 122.820 0.050 0.000 2.067 80 A HA -0.327 4.070 4.320 0.128 0.000 0.224 80 A C 1.759 179.391 177.584 0.079 0.000 1.172 80 A CA 3.161 55.258 52.037 0.101 0.000 0.662 80 A CB -0.452 18.625 19.000 0.130 0.000 0.814 80 A HN 0.490 8.674 8.150 0.057 0.000 0.468 81 S N -4.505 111.219 115.700 0.038 0.000 2.371 81 S HA -0.198 4.301 4.470 0.049 0.000 0.224 81 S C 1.448 176.038 174.600 -0.017 0.000 1.029 81 S CA 2.598 60.813 58.200 0.024 0.000 0.978 81 S CB -0.038 63.170 63.200 0.014 0.000 0.833 81 S HN -0.137 8.141 8.310 0.031 0.051 0.466 82 D N 0.336 120.701 120.400 -0.058 0.000 2.202 82 D HA 0.055 4.626 4.640 -0.115 0.000 0.214 82 D C 2.300 178.488 176.300 -0.186 0.000 0.967 82 D CA 2.724 56.650 54.000 -0.124 0.000 0.871 82 D CB 0.849 41.561 40.800 -0.147 0.000 1.020 82 D HN -0.185 8.062 8.370 -0.045 0.095 0.474 83 V N 0.956 120.755 119.914 -0.192 0.000 2.613 83 V HA -0.504 3.428 4.120 -0.314 0.000 0.259 83 V C 1.678 177.579 176.094 -0.321 0.000 1.099 83 V CA 3.892 66.031 62.300 -0.269 0.000 1.115 83 V CB -0.281 31.406 31.823 -0.226 0.000 0.686 83 V HN 0.291 8.293 8.190 -0.140 0.104 0.481 84 V N -1.554 118.245 119.914 -0.191 0.000 2.332 84 V HA -0.413 3.708 4.120 0.002 0.000 0.248 84 V C 0.231 176.267 176.094 -0.096 0.000 1.055 84 V CA 2.836 65.135 62.300 -0.001 0.000 1.038 84 V CB 0.092 32.006 31.823 0.151 0.000 0.651 84 V HN -0.575 7.487 8.190 -0.115 0.058 0.450 85 G N -6.166 102.489 108.800 -0.243 0.000 3.342 85 G HA2 0.214 3.803 3.960 -0.618 0.000 0.252 85 G HA3 0.214 3.996 3.960 -0.296 0.000 0.252 85 G C -0.479 174.179 174.900 -0.403 0.000 1.011 85 G CA -0.499 44.366 45.100 -0.392 0.000 0.869 85 G HN -0.254 7.805 8.290 -0.199 0.112 0.514 86 M N 0.910 120.283 119.600 -0.378 0.000 2.086 86 M HA -0.056 4.174 4.480 -0.417 0.000 0.261 86 M C -1.596 174.423 176.300 -0.468 0.000 1.067 86 M CA 2.831 57.857 55.300 -0.456 0.000 1.116 86 M CB -0.992 31.269 32.600 -0.565 0.000 1.348 86 M HN -0.054 7.840 8.290 -0.332 0.197 0.407 87 P HA 0.089 4.385 4.420 -0.206 0.000 0.275 87 P C -0.315 176.809 177.300 -0.293 0.000 1.270 87 P CA -0.451 62.498 63.100 -0.252 0.000 0.791 87 P CB 0.222 31.927 31.700 0.007 0.000 1.089 88 Q N -1.648 118.088 119.800 -0.107 0.000 2.212 88 Q HA -0.141 4.139 4.340 -0.099 0.000 0.199 88 Q C 1.713 177.685 176.000 -0.047 0.000 0.950 88 Q CA 2.852 58.629 55.803 -0.043 0.000 0.863 88 Q CB -0.368 28.436 28.738 0.110 0.000 0.944 88 Q HN 0.353 8.624 8.270 0.002 0.000 0.465 89 W N -0.072 121.235 121.300 0.011 0.000 2.290 89 W HA -0.501 4.126 4.660 -0.055 0.000 0.311 89 W C 1.439 177.916 176.519 -0.069 0.000 1.238 89 W CA 2.947 60.273 57.345 -0.030 0.000 1.255 89 W CB -1.576 27.908 29.460 0.040 0.000 1.145 89 W HN -0.065 8.236 8.180 0.203 0.000 0.506 90 Q N 1.693 120.532 119.800 -1.601 0.000 2.096 90 Q HA -0.474 2.302 4.340 -2.608 0.000 0.208 90 Q C 1.921 177.575 176.000 -0.577 0.000 0.993 90 Q CA 2.997 57.782 55.803 -1.697 0.000 0.862 90 Q CB -0.828 27.063 28.738 -1.411 0.000 0.915 90 Q HN 0.229 7.268 8.270 -2.040 0.007 0.416 91 E N -1.533 118.449 120.200 -0.364 0.000 2.042 91 E HA -0.204 4.031 4.350 -0.193 0.000 0.189 91 E C 2.042 178.574 176.600 -0.113 0.000 0.974 91 E CA 1.895 58.179 56.400 -0.194 0.000 0.806 91 E CB 0.423 30.026 29.700 -0.161 0.000 0.769 91 E HN -0.377 7.648 8.360 -0.395 0.097 0.451 92 Y N -0.497 119.711 120.300 -0.152 0.000 2.002 92 Y HA -0.432 4.067 4.550 -0.086 0.000 0.268 92 Y C 2.765 178.565 175.900 -0.165 0.000 1.177 92 Y CA 3.899 61.931 58.100 -0.113 0.000 1.111 92 Y CB -0.003 38.418 38.460 -0.064 0.000 0.952 92 Y HN 0.479 8.727 8.280 0.117 0.103 0.491 93 T N -1.607 112.898 114.554 -0.081 0.000 2.778 93 T HA -0.497 3.577 4.350 -0.461 0.000 0.269 93 T C 1.610 176.206 174.700 -0.174 0.000 1.050 93 T CA 3.919 65.782 62.100 -0.396 0.000 1.137 93 T CB -0.872 67.425 68.868 -0.951 0.000 0.860 93 T HN 0.139 8.373 8.240 -0.010 0.000 0.468 94 A N -0.336 122.430 122.820 -0.090 0.000 2.067 94 A HA -0.164 4.161 4.320 0.007 0.000 0.219 94 A C 1.356 178.914 177.584 -0.043 0.000 1.158 94 A CA 2.330 54.343 52.037 -0.040 0.000 0.661 94 A CB -1.018 17.949 19.000 -0.056 0.000 0.801 94 A HN -0.652 7.301 8.150 -0.099 0.138 0.452 95 M N -2.376 117.176 119.600 -0.080 0.000 2.248 95 M HA -0.195 4.245 4.480 -0.068 0.000 0.265 95 M C 2.048 178.330 176.300 -0.030 0.000 1.079 95 M CA 3.207 58.457 55.300 -0.083 0.000 1.150 95 M CB 0.888 33.383 32.600 -0.174 0.000 1.366 95 M HN -0.155 7.892 8.290 -0.103 0.182 0.433 96 L N -2.735 118.479 121.223 -0.015 0.000 2.022 96 L HA -0.168 4.208 4.340 0.059 0.000 0.204 96 L C 1.472 178.412 176.870 0.117 0.000 1.076 96 L CA 3.289 58.160 54.840 0.051 0.000 0.749 96 L CB -1.065 41.028 42.059 0.056 0.000 0.903 96 L HN -0.346 7.856 8.230 -0.046 0.000 0.439 97 R N -1.862 118.677 120.500 0.064 0.000 2.117 97 R HA -0.404 3.964 4.340 0.047 0.000 0.243 97 R C 1.450 177.830 176.300 0.133 0.000 1.143 97 R CA 2.852 58.995 56.100 0.072 0.000 0.968 97 R CB -0.631 29.716 30.300 0.079 0.000 0.863 97 R HN -0.157 8.106 8.270 -0.012 0.000 0.444 98 E N -1.398 118.878 120.200 0.125 0.000 2.030 98 E HA -0.084 4.366 4.350 0.166 0.000 0.189 98 E C 1.543 178.249 176.600 0.177 0.000 0.974 98 E CA 2.163 58.650 56.400 0.143 0.000 0.807 98 E CB 0.198 29.936 29.700 0.064 0.000 0.771 98 E HN -0.511 7.878 8.360 0.074 0.015 0.451 99 R N -0.468 120.087 120.500 0.091 0.000 2.404 99 R HA -0.020 4.305 4.340 -0.025 0.000 0.236 99 R C 2.084 178.387 176.300 0.005 0.000 1.044 99 R CA -1.126 54.983 56.100 0.013 0.000 1.133 99 R CB -1.246 29.040 30.300 -0.023 0.000 1.142 99 R HN -0.234 7.958 8.270 0.064 0.117 0.512 100 F N -0.528 119.407 119.950 -0.026 0.000 2.202 100 F HA -0.256 4.246 4.527 -0.011 0.018 0.301 100 F C 0.606 176.393 175.800 -0.022 0.000 1.082 100 F CA 1.621 59.609 58.000 -0.020 0.000 1.313 100 F CB -1.135 37.851 39.000 -0.024 0.000 1.024 100 F HN -0.513 7.907 8.300 0.413 0.128 0.495 101 A N -0.361 121.733 122.820 -1.209 0.000 2.093 101 A HA -0.283 3.227 4.320 -1.350 0.000 0.222 101 A C 0.835 178.164 177.584 -0.425 0.000 1.162 101 A CA 1.755 53.200 52.037 -0.987 0.000 0.655 101 A CB -0.564 18.047 19.000 -0.648 0.000 0.805 101 A HN 0.024 7.535 8.150 -1.024 0.024 0.461 102 G N -3.717 104.926 108.800 -0.262 0.000 4.341 102 G HA2 0.137 4.023 3.960 -0.124 0.000 0.251 102 G HA3 0.137 4.023 3.960 -0.122 0.000 0.251 102 G C -1.786 173.072 174.900 -0.070 0.000 1.036 102 G CA -0.078 44.941 45.100 -0.135 0.000 0.708 102 G HN -0.501 7.460 8.290 -0.253 0.177 0.510 103 L N 0.570 121.773 121.223 -0.033 0.000 2.742 103 L HA -0.239 4.110 4.340 0.014 0.000 0.275 103 L C -0.483 176.390 176.870 0.004 0.000 1.141 103 L CA 1.237 56.084 54.840 0.012 0.000 0.987 103 L CB -0.850 41.243 42.059 0.057 0.000 1.319 103 L HN -0.420 7.786 8.230 -0.039 0.000 0.478 104 D N 3.442 123.839 120.400 -0.004 0.000 2.482 104 D HA 0.016 4.656 4.640 -0.001 0.000 0.251 104 D C 1.255 177.558 176.300 0.005 0.000 1.073 104 D CA 0.772 54.769 54.000 -0.005 0.000 0.892 104 D CB 0.607 41.396 40.800 -0.017 0.000 1.202 104 D HN 0.256 8.620 8.370 -0.010 0.000 0.496 105 T N 0.868 115.424 114.554 0.004 0.000 2.751 105 T HA -0.303 4.049 4.350 0.002 0.000 0.268 105 T C 1.003 175.728 174.700 0.042 0.000 1.045 105 T CA 2.002 64.111 62.100 0.014 0.000 1.142 105 T CB -0.138 68.735 68.868 0.007 0.000 0.851 105 T HN 0.178 8.416 8.240 -0.004 0.000 0.474 106 I N 0.000 120.597 120.570 0.045 0.000 2.984 106 I HA 0.000 4.205 4.170 0.059 0.000 0.288 106 I CA 0.000 61.330 61.300 0.050 0.000 1.566 106 I CB 0.000 38.035 38.000 0.058 0.000 1.214 106 I HN 0.000 8.200 8.210 0.040 0.034 0.494