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 1sj6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGLRVYSTS VTGSREIKSQ QSEVTRILDG KRIQYQLVDI SQDNALRDEM DATA SEQUENCE RALAGNPKAT PPQIVNGDQY CGDYELFVEA VEQNTLQEFL KLALE 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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 S N 3.051 118.757 115.700 0.010 0.000 2.498 2 S HA 0.417 4.894 4.470 0.011 0.000 0.317 2 S C -0.861 173.750 174.600 0.020 0.000 1.090 2 S CA -0.125 58.082 58.200 0.011 0.000 1.089 2 S CB 1.081 64.283 63.200 0.004 0.000 0.997 2 S HN 0.208 8.524 8.310 0.010 0.000 0.470 3 G N 0.732 109.547 108.800 0.025 0.000 2.667 3 G HA2 0.239 4.222 3.960 0.037 0.000 0.310 3 G HA3 0.239 4.219 3.960 0.033 0.000 0.310 3 G C -2.511 172.417 174.900 0.047 0.000 1.259 3 G CA -0.984 44.137 45.100 0.035 0.000 1.019 3 G HN 0.216 8.520 8.290 0.023 0.000 0.496 4 L N -0.225 121.038 121.223 0.066 0.000 2.491 4 L HA 0.592 5.164 4.340 0.075 -0.188 0.267 4 L C -2.104 174.829 176.870 0.106 0.000 0.971 4 L CA -1.193 53.700 54.840 0.087 0.000 0.857 4 L CB 3.026 45.145 42.059 0.099 0.000 1.226 4 L HN 0.119 8.388 8.230 0.066 0.000 0.408 5 R N 3.871 124.416 120.500 0.074 0.000 2.352 5 R HA 0.379 4.742 4.340 0.038 0.000 0.304 5 R C -1.470 174.827 176.300 -0.006 0.000 1.104 5 R CA -2.208 53.898 56.100 0.010 0.000 0.991 5 R CB 0.757 31.009 30.300 -0.080 0.000 1.140 5 R HN 0.619 8.935 8.270 0.077 0.000 0.540 6 V N 5.648 125.614 119.914 0.086 0.000 2.530 6 V HA 0.032 4.381 4.120 0.112 -0.162 0.282 6 V C -0.676 175.422 176.094 0.006 0.000 1.048 6 V CA 0.181 62.538 62.300 0.095 0.000 0.997 6 V CB 0.742 32.667 31.823 0.169 0.000 0.987 6 V HN -0.296 8.025 8.190 0.218 0.000 0.477 7 Y N 7.280 127.623 120.300 0.071 0.000 2.301 7 Y HA 0.200 4.932 4.550 0.061 -0.145 0.325 7 Y C -0.240 175.691 175.900 0.051 0.000 1.203 7 Y CA 0.805 58.943 58.100 0.063 0.000 1.255 7 Y CB 2.021 40.524 38.460 0.073 0.000 1.232 7 Y HN 0.420 8.794 8.280 0.336 0.107 0.501 8 S N -0.371 115.442 115.700 0.190 0.000 0.000 8 S HA 0.179 4.721 4.470 0.119 0.000 0.000 8 S C -2.339 172.319 174.600 0.096 0.000 0.000 8 S CA -1.303 56.967 58.200 0.116 0.000 0.000 8 S CB 3.043 66.286 63.200 0.071 0.000 0.000 8 S HN -0.288 8.138 8.310 0.193 0.000 0.000 9 T N 1.096 115.687 114.554 0.061 0.000 2.934 9 T HA 0.261 4.643 4.350 0.053 0.000 0.328 9 T C 0.628 175.344 174.700 0.027 0.000 1.068 9 T CA -2.056 60.071 62.100 0.045 0.000 1.018 9 T CB 0.380 69.269 68.868 0.036 0.000 1.009 9 T HN 0.195 8.467 8.240 0.052 0.000 0.471 10 S N 8.766 124.479 115.700 0.022 0.000 2.344 10 S HA -0.217 4.258 4.470 0.009 0.000 0.217 10 S C 0.879 175.484 174.600 0.009 0.000 1.033 10 S CA 3.681 61.887 58.200 0.011 0.000 1.017 10 S CB -0.147 63.056 63.200 0.005 0.000 0.941 10 S HN 0.682 9.008 8.310 0.026 0.000 0.430 11 V N -0.238 119.682 119.914 0.010 0.000 2.568 11 V HA -0.158 3.965 4.120 0.005 0.000 0.253 11 V C -0.817 175.282 176.094 0.007 0.000 1.072 11 V CA 0.936 63.241 62.300 0.008 0.000 1.084 11 V CB 0.315 32.143 31.823 0.009 0.000 0.676 11 V HN -0.164 8.034 8.190 0.013 0.000 0.469 12 T N -2.846 111.714 114.554 0.010 0.000 0.541 12 T HA -0.227 4.129 4.350 0.009 0.000 0.774 12 T C -0.425 174.277 174.700 0.004 0.000 0.992 12 T CA 1.431 63.535 62.100 0.007 0.000 4.077 12 T CB 0.041 68.911 68.868 0.004 0.000 2.303 12 T HN -0.788 7.344 8.240 0.014 0.116 0.398 13 G N 2.810 111.611 108.800 0.002 0.000 2.906 13 G HA2 0.133 4.093 3.960 0.001 0.000 0.200 13 G HA3 0.133 4.093 3.960 0.000 0.000 0.200 13 G C -0.732 174.165 174.900 -0.005 0.000 1.101 13 G CA 0.685 45.785 45.100 -0.000 0.000 0.760 13 G HN 0.363 8.653 8.290 0.001 0.000 0.694 14 S N -1.422 114.273 115.700 -0.008 0.000 2.646 14 S HA 0.205 4.669 4.470 -0.011 0.000 0.273 14 S C -0.271 174.321 174.600 -0.013 0.000 1.168 14 S CA -1.190 57.002 58.200 -0.013 0.000 1.013 14 S CB 1.216 64.404 63.200 -0.019 0.000 1.098 14 S HN -0.592 7.713 8.310 -0.009 0.000 0.544 15 R N -0.613 119.877 120.500 -0.016 0.000 2.373 15 R HA 0.110 4.444 4.340 -0.011 0.000 0.221 15 R C 0.130 176.419 176.300 -0.020 0.000 0.893 15 R CA 1.539 57.630 56.100 -0.014 0.000 1.049 15 R CB 0.505 30.798 30.300 -0.011 0.000 1.119 15 R HN 0.425 8.685 8.270 -0.017 0.000 0.535 16 E N -0.267 119.916 120.200 -0.029 0.000 2.290 16 E HA 0.057 4.385 4.350 -0.036 0.000 0.197 16 E C 1.569 178.132 176.600 -0.061 0.000 0.948 16 E CA 1.554 57.928 56.400 -0.043 0.000 0.895 16 E CB -0.570 29.100 29.700 -0.050 0.000 0.865 16 E HN -0.101 8.242 8.360 -0.029 0.000 0.486 17 I N 0.730 121.267 120.570 -0.055 0.000 2.335 17 I HA -0.351 3.761 4.170 -0.097 0.000 0.251 17 I C 1.061 177.152 176.117 -0.043 0.000 1.129 17 I CA 2.797 64.060 61.300 -0.061 0.000 1.402 17 I CB -1.231 36.747 38.000 -0.036 0.000 1.069 17 I HN 0.041 8.226 8.210 -0.042 0.000 0.424 18 K N -1.654 118.731 120.400 -0.025 0.000 2.148 18 K HA -0.268 4.051 4.320 -0.001 0.000 0.204 18 K C 2.715 179.312 176.600 -0.004 0.000 1.050 18 K CA 3.465 59.747 56.287 -0.008 0.000 0.942 18 K CB -0.736 31.762 32.500 -0.004 0.000 0.724 18 K HN 0.202 8.412 8.250 -0.025 0.025 0.446 19 S N -1.214 114.474 115.700 -0.019 0.000 2.428 19 S HA -0.213 4.265 4.470 0.013 0.000 0.230 19 S C 1.839 176.441 174.600 0.003 0.000 1.014 19 S CA 2.781 60.977 58.200 -0.006 0.000 0.957 19 S CB -0.334 62.855 63.200 -0.018 0.000 0.784 19 S HN -0.196 7.947 8.310 -0.032 0.147 0.499 20 Q N 0.810 120.568 119.800 -0.070 0.000 2.033 20 Q HA -0.246 4.051 4.340 -0.072 0.000 0.196 20 Q C 1.995 178.069 176.000 0.124 0.000 0.970 20 Q CA 3.845 59.575 55.803 -0.122 0.000 0.828 20 Q CB -0.042 28.411 28.738 -0.475 0.000 0.895 20 Q HN -0.628 7.456 8.270 -0.092 0.131 0.440 21 Q N -0.482 119.349 119.800 0.052 0.000 2.181 21 Q HA -0.382 4.014 4.340 0.094 0.000 0.205 21 Q C 2.222 178.266 176.000 0.073 0.000 0.980 21 Q CA 3.418 59.264 55.803 0.071 0.000 0.862 21 Q CB -0.597 28.167 28.738 0.042 0.000 0.905 21 Q HN 0.002 8.271 8.270 -0.001 0.000 0.429 22 S N 0.942 116.681 115.700 0.065 0.000 2.355 22 S HA -0.328 4.171 4.470 0.048 0.000 0.222 22 S C 1.919 176.563 174.600 0.073 0.000 1.031 22 S CA 3.747 61.982 58.200 0.058 0.000 0.993 22 S CB -0.278 62.949 63.200 0.045 0.000 0.859 22 S HN -0.422 7.901 8.310 0.054 0.019 0.453 23 E N 2.356 122.624 120.200 0.114 0.000 2.085 23 E HA -0.293 4.108 4.350 0.084 0.000 0.194 23 E C 2.390 179.024 176.600 0.055 0.000 0.994 23 E CA 3.004 59.474 56.400 0.116 0.000 0.801 23 E CB -0.062 29.765 29.700 0.212 0.000 0.743 23 E HN -0.828 7.614 8.360 0.137 0.000 0.453 24 V N -0.842 119.094 119.914 0.037 0.000 2.223 24 V HA -0.550 3.389 4.120 -0.302 0.000 0.244 24 V C 1.847 177.867 176.094 -0.123 0.000 1.045 24 V CA 4.704 66.908 62.300 -0.161 0.000 1.000 24 V CB -0.157 31.564 31.823 -0.170 0.000 0.635 24 V HN -0.102 8.162 8.190 0.138 0.009 0.445 25 T N 1.427 115.978 114.554 -0.005 0.000 2.881 25 T HA -0.207 4.232 4.350 0.148 0.000 0.270 25 T C 2.356 177.099 174.700 0.071 0.000 1.068 25 T CA 3.752 65.900 62.100 0.081 0.000 1.131 25 T CB -0.714 68.211 68.868 0.096 0.000 0.871 25 T HN -0.288 7.963 8.240 0.019 0.000 0.479 26 R N 1.456 121.986 120.500 0.049 0.000 2.080 26 R HA -0.346 4.025 4.340 0.052 0.000 0.236 26 R C 2.367 178.702 176.300 0.057 0.000 1.137 26 R CA 4.044 60.175 56.100 0.051 0.000 0.943 26 R CB -0.235 30.094 30.300 0.048 0.000 0.846 26 R HN 0.047 8.137 8.270 0.042 0.205 0.431 27 I N -0.706 119.902 120.570 0.062 0.000 2.142 27 I HA -0.483 3.729 4.170 0.069 0.000 0.240 27 I C 2.095 178.267 176.117 0.092 0.000 1.078 27 I CA 3.977 65.330 61.300 0.090 0.000 1.343 27 I CB -0.132 37.974 38.000 0.176 0.000 1.046 27 I HN -0.590 7.650 8.210 0.051 0.000 0.405 28 L N -1.545 119.720 121.223 0.070 0.000 2.012 28 L HA -0.532 3.842 4.340 0.057 0.000 0.210 28 L C 2.063 179.019 176.870 0.144 0.000 1.073 28 L CA 3.762 58.640 54.840 0.064 0.000 0.748 28 L CB -0.731 41.269 42.059 -0.097 0.000 0.891 28 L HN -0.616 7.629 8.230 0.024 0.000 0.431 29 D N -1.061 119.426 120.400 0.146 0.000 2.092 29 D HA -0.301 4.420 4.640 0.135 0.000 0.193 29 D C 2.967 179.313 176.300 0.078 0.000 0.994 29 D CA 3.250 57.318 54.000 0.114 0.000 0.828 29 D CB -0.333 40.516 40.800 0.082 0.000 0.963 29 D HN 0.365 8.694 8.370 0.132 0.120 0.450 30 G N -1.227 107.611 108.800 0.063 0.000 2.462 30 G HA2 -0.249 3.735 3.960 0.039 0.000 0.220 30 G HA3 -0.249 3.736 3.960 0.041 0.000 0.220 30 G C 0.951 175.878 174.900 0.045 0.000 1.121 30 G CA 1.727 46.855 45.100 0.046 0.000 0.758 30 G HN -0.048 8.282 8.290 0.066 0.000 0.559 31 K N -2.274 118.160 120.400 0.057 0.000 2.486 31 K HA -0.080 4.263 4.320 0.037 0.000 0.194 31 K C -0.321 176.313 176.600 0.056 0.000 1.033 31 K CA 0.037 56.355 56.287 0.051 0.000 1.004 31 K CB 0.126 32.660 32.500 0.055 0.000 0.798 31 K HN -0.637 7.521 8.250 0.069 0.133 0.495 32 R N -3.988 116.552 120.500 0.066 0.000 3.332 32 R HA -0.380 4.049 4.340 0.061 -0.052 0.263 32 R C -0.751 175.597 176.300 0.080 0.000 1.053 32 R CA 0.631 56.768 56.100 0.062 0.000 0.705 32 R CB -3.199 27.126 30.300 0.041 0.000 1.166 32 R HN -0.071 8.030 8.270 0.071 0.212 0.427 33 I N -2.125 118.522 120.570 0.128 0.000 2.886 33 I HA -0.033 4.210 4.170 0.121 0.000 0.299 33 I C -0.049 176.173 176.117 0.175 0.000 1.044 33 I CA 0.037 61.440 61.300 0.171 0.000 1.310 33 I CB 0.573 38.718 38.000 0.241 0.000 1.441 33 I HN -0.644 7.654 8.210 0.146 0.000 0.578 34 Q N 1.392 121.285 119.800 0.155 0.000 2.263 34 Q HA 0.139 4.494 4.340 0.026 0.000 0.337 34 Q C -1.595 174.457 176.000 0.086 0.000 0.906 34 Q CA -0.710 55.139 55.803 0.076 0.000 1.124 34 Q CB 0.327 29.091 28.738 0.044 0.000 1.255 34 Q HN 0.161 8.526 8.270 0.157 0.000 0.435 35 Y N -2.450 117.849 120.300 -0.001 0.000 2.316 35 Y HA 0.114 4.661 4.550 -0.005 0.000 0.324 35 Y C -0.346 175.540 175.900 -0.023 0.000 1.267 35 Y CA -1.325 56.770 58.100 -0.008 0.000 1.311 35 Y CB 1.040 39.499 38.460 -0.002 0.000 1.267 35 Y HN -0.670 7.804 8.280 0.436 0.068 0.516 36 Q N 0.385 120.121 119.800 -0.107 0.000 2.189 36 Q HA 0.171 4.344 4.340 -0.279 0.000 0.193 36 Q C -1.882 173.984 176.000 -0.223 0.000 1.034 36 Q CA -0.964 54.717 55.803 -0.203 0.000 1.062 36 Q CB 1.694 30.376 28.738 -0.093 0.000 1.118 36 Q HN 0.618 8.934 8.270 0.076 0.000 0.569 37 L N 0.383 121.492 121.223 -0.189 0.000 2.485 37 L HA 0.350 4.826 4.340 -0.062 -0.172 0.260 37 L C -0.953 175.824 176.870 -0.155 0.000 0.998 37 L CA -0.429 54.330 54.840 -0.136 0.000 0.883 37 L CB 2.697 44.671 42.059 -0.142 0.000 1.196 37 L HN 0.222 8.348 8.230 -0.174 0.000 0.443 38 V N 4.069 123.823 119.914 -0.268 0.000 2.157 38 V HA 0.091 4.066 4.120 -0.243 0.000 0.241 38 V C -0.797 175.138 176.094 -0.265 0.000 1.349 38 V CA -1.073 60.987 62.300 -0.400 0.000 1.319 38 V CB -1.815 29.484 31.823 -0.873 0.000 1.421 38 V HN 0.496 8.433 8.190 -0.284 0.082 0.501 39 D N 6.809 127.164 120.400 -0.076 0.000 2.343 39 D HA 0.168 5.132 4.640 0.085 -0.272 0.255 39 D C 1.615 177.967 176.300 0.087 0.000 1.187 39 D CA 0.724 54.744 54.000 0.034 0.000 0.875 39 D CB 0.298 41.106 40.800 0.014 0.000 1.136 39 D HN -0.183 8.103 8.370 -0.085 0.033 0.469 40 I N 0.829 121.504 120.570 0.175 0.000 2.830 40 I HA -0.145 4.121 4.170 0.161 0.000 0.263 40 I C 0.330 176.497 176.117 0.083 0.000 1.230 40 I CA 1.710 63.104 61.300 0.157 0.000 1.480 40 I CB -0.374 37.728 38.000 0.171 0.000 1.095 40 I HN -0.413 7.933 8.210 0.226 0.000 0.455 41 S N -1.047 114.692 115.700 0.065 0.000 2.419 41 S HA -0.326 4.167 4.470 0.037 0.000 0.233 41 S C 1.991 176.609 174.600 0.030 0.000 1.016 41 S CA 2.262 60.486 58.200 0.040 0.000 0.974 41 S CB -0.253 62.965 63.200 0.031 0.000 0.786 41 S HN -0.382 7.924 8.310 0.074 0.048 0.492 42 Q N 2.595 122.413 119.800 0.030 0.000 1.948 42 Q HA -0.205 4.144 4.340 0.014 0.000 0.205 42 Q C 0.473 176.486 176.000 0.022 0.000 0.992 42 Q CA 2.051 57.866 55.803 0.020 0.000 0.849 42 Q CB 0.416 29.163 28.738 0.015 0.000 0.918 42 Q HN -0.577 7.683 8.270 0.037 0.032 0.421 43 D N -4.256 116.162 120.400 0.030 0.000 2.350 43 D HA 0.117 4.770 4.640 0.021 0.000 0.245 43 D C 0.548 176.868 176.300 0.034 0.000 1.036 43 D CA -0.834 53.183 54.000 0.028 0.000 0.848 43 D CB 2.151 42.967 40.800 0.027 0.000 1.307 43 D HN -0.073 8.320 8.370 0.039 0.000 0.469 44 N N 4.213 122.928 118.700 0.025 0.000 2.289 44 N HA -0.309 4.446 4.740 0.025 0.000 0.184 44 N C 1.092 176.617 175.510 0.026 0.000 1.016 44 N CA 2.738 55.801 53.050 0.023 0.000 0.872 44 N CB 0.065 38.561 38.487 0.015 0.000 0.973 44 N HN 0.469 8.861 8.380 0.020 0.000 0.433 45 A N -0.307 122.530 122.820 0.028 0.000 1.940 45 A HA -0.220 4.113 4.320 0.021 0.000 0.219 45 A C 1.987 179.597 177.584 0.044 0.000 1.176 45 A CA 2.643 54.698 52.037 0.030 0.000 0.631 45 A CB -0.525 18.493 19.000 0.029 0.000 0.814 45 A HN -0.604 7.727 8.150 0.026 -0.166 0.446 46 L N -4.079 117.183 121.223 0.066 0.000 2.131 46 L HA -0.387 4.030 4.340 0.128 0.000 0.210 46 L C 2.208 179.125 176.870 0.078 0.000 1.092 46 L CA 2.998 57.905 54.840 0.113 0.000 0.759 46 L CB -0.407 41.748 42.059 0.160 0.000 0.903 46 L HN -0.545 7.609 8.230 0.060 0.112 0.435 47 R N -1.090 119.438 120.500 0.046 0.000 2.066 47 R HA -0.337 4.006 4.340 0.005 0.000 0.232 47 R C 2.141 178.432 176.300 -0.014 0.000 1.131 47 R CA 3.598 59.705 56.100 0.012 0.000 0.955 47 R CB -0.288 30.020 30.300 0.014 0.000 0.851 47 R HN -0.589 7.573 8.270 0.047 0.137 0.432 48 D N -3.810 116.588 120.400 -0.004 0.000 2.349 48 D HA -0.015 4.610 4.640 -0.025 0.000 0.224 48 D C 0.777 177.068 176.300 -0.016 0.000 1.029 48 D CA 1.693 55.684 54.000 -0.014 0.000 0.879 48 D CB 0.004 40.800 40.800 -0.007 0.000 0.906 48 D HN -0.643 7.732 8.370 0.008 0.000 0.528 49 E N -1.482 118.715 120.200 -0.005 0.000 2.290 49 E HA 0.039 4.389 4.350 -0.001 0.000 0.197 49 E C 1.235 177.818 176.600 -0.028 0.000 0.948 49 E CA 1.495 57.898 56.400 0.005 0.000 0.895 49 E CB 0.830 30.559 29.700 0.048 0.000 0.865 49 E HN -0.515 7.634 8.360 0.004 0.213 0.486 50 M N 0.894 120.443 119.600 -0.086 0.000 2.216 50 M HA -0.102 4.246 4.480 -0.219 0.000 0.264 50 M C 1.912 178.092 176.300 -0.201 0.000 1.080 50 M CA 1.975 57.132 55.300 -0.239 0.000 1.153 50 M CB -0.186 32.105 32.600 -0.515 0.000 1.356 50 M HN -0.064 8.190 8.290 -0.061 0.000 0.432 51 R N -1.468 118.945 120.500 -0.145 0.000 2.120 51 R HA -0.271 3.980 4.340 -0.149 0.000 0.234 51 R C 1.822 178.042 176.300 -0.133 0.000 1.123 51 R CA 3.614 59.636 56.100 -0.129 0.000 0.975 51 R CB -0.709 29.541 30.300 -0.083 0.000 0.866 51 R HN -0.547 7.652 8.270 -0.117 0.000 0.446 52 A N -1.712 121.047 122.820 -0.103 0.000 1.840 52 A HA -0.073 4.197 4.320 -0.084 0.000 0.214 52 A C 2.866 180.384 177.584 -0.110 0.000 1.198 52 A CA 2.398 54.383 52.037 -0.087 0.000 0.608 52 A CB -0.798 18.171 19.000 -0.052 0.000 0.839 52 A HN -0.328 7.750 8.150 -0.087 0.020 0.443 53 L N -2.143 119.021 121.223 -0.098 0.000 2.191 53 L HA -0.343 3.957 4.340 -0.067 0.000 0.212 53 L C 1.973 178.724 176.870 -0.198 0.000 1.103 53 L CA 2.176 56.961 54.840 -0.091 0.000 0.769 53 L CB -0.086 41.958 42.059 -0.024 0.000 0.908 53 L HN -0.575 7.607 8.230 -0.079 0.000 0.438 54 A N -4.224 118.397 122.820 -0.332 0.000 2.119 54 A HA -0.078 3.554 4.320 -1.148 0.000 0.216 54 A C 0.759 177.946 177.584 -0.662 0.000 1.152 54 A CA 0.435 51.991 52.037 -0.801 0.000 0.708 54 A CB 0.167 18.722 19.000 -0.741 0.000 0.805 54 A HN -0.078 7.795 8.150 -0.253 0.125 0.460 55 G N -1.366 107.235 108.800 -0.331 0.000 2.295 55 G HA2 -0.312 3.559 3.960 -0.149 0.000 0.287 55 G HA3 -0.312 3.529 3.960 -0.198 0.000 0.287 55 G C -1.217 173.572 174.900 -0.185 0.000 1.055 55 G CA 0.422 45.394 45.100 -0.213 0.000 0.922 55 G HN -0.306 7.652 8.290 -0.261 0.176 0.503 56 N N -3.637 114.959 118.700 -0.173 0.000 4.389 56 N HA 0.093 4.788 4.740 -0.075 0.000 0.182 56 N C -2.912 172.547 175.510 -0.085 0.000 1.101 56 N CA -1.546 51.440 53.050 -0.107 0.000 1.036 56 N CB 0.608 39.044 38.487 -0.086 0.000 1.596 56 N HN -0.313 7.954 8.380 -0.188 0.000 0.880 57 P HA 0.268 4.656 4.420 -0.053 0.000 0.249 57 P C -0.728 176.556 177.300 -0.027 0.000 1.544 57 P CA 0.247 63.321 63.100 -0.044 0.000 0.932 57 P CB 0.102 31.780 31.700 -0.037 0.000 1.524 58 K N -2.990 117.399 120.400 -0.018 0.000 2.440 58 K HA 0.124 4.440 4.320 -0.007 0.000 0.207 58 K C 0.161 176.767 176.600 0.010 0.000 1.112 58 K CA -0.568 55.717 56.287 -0.004 0.000 1.036 58 K CB 0.319 32.820 32.500 0.002 0.000 0.935 58 K HN -0.154 7.966 8.250 -0.024 0.116 0.564 59 A N 0.676 123.506 122.820 0.016 0.000 2.250 59 A HA -0.057 4.307 4.320 0.073 0.000 0.284 59 A C -0.977 176.623 177.584 0.028 0.000 1.269 59 A CA 0.744 52.812 52.037 0.050 0.000 0.834 59 A CB 0.704 19.755 19.000 0.085 0.000 1.146 59 A HN -0.638 7.511 8.150 -0.002 0.000 0.509 60 T N -6.628 107.949 114.554 0.039 0.000 2.841 60 T HA 0.355 4.710 4.350 0.007 0.000 0.296 60 T C -2.114 172.608 174.700 0.036 0.000 1.166 60 T CA -3.302 58.810 62.100 0.020 0.000 1.007 60 T CB 1.411 70.279 68.868 0.001 0.000 1.253 60 T HN 0.022 8.304 8.240 0.070 0.000 0.511 61 P HA -0.076 4.398 4.420 0.090 0.000 0.216 61 P C -2.623 174.755 177.300 0.130 0.000 1.154 61 P CA 1.948 65.097 63.100 0.081 0.000 0.865 61 P CB -1.052 30.686 31.700 0.063 0.000 0.789 62 P HA 0.148 4.872 4.420 0.130 -0.226 0.274 62 P C -1.935 175.440 177.300 0.126 0.000 1.291 62 P CA -0.342 62.833 63.100 0.126 0.000 0.815 62 P CB -0.360 31.433 31.700 0.154 0.000 0.897 63 Q N 1.022 120.917 119.800 0.159 0.000 2.263 63 Q HA 0.253 4.620 4.340 0.044 0.000 0.262 63 Q C -1.404 174.700 176.000 0.172 0.000 0.984 63 Q CA -1.378 54.502 55.803 0.127 0.000 0.813 63 Q CB 4.363 33.186 28.738 0.141 0.000 1.299 63 Q HN -0.313 8.088 8.270 0.218 0.000 0.428 64 I N 5.258 125.873 120.570 0.075 0.000 2.371 64 I HA 0.153 4.395 4.170 0.120 0.000 0.290 64 I C -1.411 174.789 176.117 0.138 0.000 1.028 64 I CA 0.091 61.471 61.300 0.134 0.000 1.345 64 I CB 0.245 38.397 38.000 0.253 0.000 1.407 64 I HN 0.126 8.244 8.210 0.012 0.099 0.501 65 V N 6.285 126.303 119.914 0.174 0.000 2.656 65 V HA 0.294 4.682 4.120 0.136 -0.187 0.307 65 V C -1.662 174.497 176.094 0.109 0.000 1.051 65 V CA -1.528 60.874 62.300 0.171 0.000 0.893 65 V CB 3.461 35.464 31.823 0.299 0.000 0.999 65 V HN -0.375 7.915 8.190 0.167 0.000 0.426 66 N N 5.654 124.397 118.700 0.072 0.000 3.091 66 N HA 0.242 5.201 4.740 0.046 -0.192 0.255 66 N C 0.241 175.779 175.510 0.047 0.000 1.204 66 N CA -0.944 52.130 53.050 0.040 0.000 0.990 66 N CB 0.581 39.063 38.487 -0.008 0.000 1.260 66 N HN -0.199 8.224 8.380 0.073 0.000 0.502 67 G N 5.406 114.240 108.800 0.057 0.000 5.259 67 G HA2 -0.380 3.606 3.960 0.043 0.000 0.288 67 G HA3 -0.380 3.604 3.960 0.041 0.000 0.288 67 G C -1.136 173.806 174.900 0.070 0.000 1.534 67 G CA 0.914 46.045 45.100 0.051 0.000 1.031 67 G HN -0.082 8.245 8.290 0.063 0.000 0.724 68 D N 2.260 122.705 120.400 0.074 0.000 2.914 68 D HA 0.264 4.971 4.640 0.111 0.000 0.349 68 D C -1.287 175.069 176.300 0.093 0.000 1.540 68 D CA 0.023 54.075 54.000 0.087 0.000 0.778 68 D CB 0.890 41.727 40.800 0.061 0.000 1.213 68 D HN -0.338 8.069 8.370 0.062 0.000 0.451 69 Q N -2.137 117.731 119.800 0.114 0.000 2.501 69 Q HA 0.052 4.465 4.340 0.121 0.000 0.288 69 Q C -2.156 173.969 176.000 0.209 0.000 1.051 69 Q CA -1.419 54.461 55.803 0.128 0.000 0.788 69 Q CB 3.453 32.239 28.738 0.080 0.000 1.469 69 Q HN -0.590 7.749 8.270 0.117 0.000 0.416 70 Y N 1.625 121.947 120.300 0.037 0.000 2.624 70 Y HA -0.089 4.504 4.550 0.073 0.000 0.354 70 Y C -0.421 175.505 175.900 0.043 0.000 1.051 70 Y CA 0.677 58.807 58.100 0.050 0.000 1.377 70 Y CB -1.028 37.455 38.460 0.037 0.000 1.168 70 Y HN 0.273 8.712 8.280 0.265 0.000 0.525 71 C N 5.790 125.060 119.300 -0.050 0.000 2.486 71 C HA -0.177 4.179 4.460 -0.173 0.000 0.279 71 C C -0.483 174.455 174.990 -0.087 0.000 1.302 71 C CA -0.127 58.814 59.018 -0.129 0.000 1.720 71 C CB 1.666 29.360 27.740 -0.077 0.000 2.030 71 C HN 0.281 8.509 8.230 -0.004 0.000 0.490 72 G N -3.252 105.516 108.800 -0.053 0.000 2.348 72 G HA2 0.058 4.004 3.960 -0.024 0.000 0.296 72 G HA3 0.058 4.434 3.960 0.693 0.000 0.296 72 G C -3.292 171.509 174.900 -0.165 0.000 1.258 72 G CA -0.047 45.116 45.100 0.104 0.000 0.868 72 G HN -0.306 7.843 8.290 -0.235 0.000 0.488 73 D N -1.695 118.672 120.400 -0.054 0.000 2.904 73 D HA 0.222 4.914 4.640 -0.035 -0.073 0.290 73 D C -0.611 175.692 176.300 0.006 0.000 1.180 73 D CA -0.801 53.184 54.000 -0.024 0.000 1.065 73 D CB 2.020 42.841 40.800 0.035 0.000 1.386 73 D HN -0.213 8.154 8.370 -0.004 0.000 0.599 74 Y N 1.591 121.863 120.300 -0.047 0.000 2.133 74 Y HA -0.468 4.034 4.550 -0.082 0.000 0.287 74 Y C 1.056 176.948 175.900 -0.014 0.000 1.134 74 Y CA 4.566 62.640 58.100 -0.043 0.000 1.133 74 Y CB 0.772 39.215 38.460 -0.028 0.000 0.987 74 Y HN 0.190 8.592 8.280 0.204 0.000 0.502 75 E N -0.376 119.961 120.200 0.229 0.000 2.049 75 E HA -0.380 4.076 4.350 0.176 0.000 0.198 75 E C 1.990 178.570 176.600 -0.033 0.000 1.007 75 E CA 3.735 60.209 56.400 0.123 0.000 0.809 75 E CB -0.609 29.167 29.700 0.127 0.000 0.749 75 E HN 0.347 8.879 8.360 0.286 0.000 0.450 76 L N -1.953 119.241 121.223 -0.049 0.000 1.944 76 L HA -0.381 3.919 4.340 -0.067 0.000 0.218 76 L C 1.983 178.663 176.870 -0.317 0.000 1.075 76 L CA 3.087 57.852 54.840 -0.125 0.000 0.767 76 L CB -0.573 41.451 42.059 -0.058 0.000 0.890 76 L HN -0.387 7.842 8.230 -0.001 0.000 0.434 77 F N -0.918 118.616 119.950 -0.693 0.000 2.063 77 F HA -0.536 3.343 4.527 -1.079 0.000 0.298 77 F C 1.607 177.110 175.800 -0.495 0.000 1.105 77 F CA 3.734 61.257 58.000 -0.795 0.000 1.215 77 F CB -0.189 38.382 39.000 -0.715 0.000 0.972 77 F HN -0.857 7.214 8.300 -0.382 0.000 0.483 78 V N -2.110 117.710 119.914 -0.157 0.000 2.490 78 V HA -0.602 3.417 4.120 -0.167 0.000 0.250 78 V C 1.587 177.548 176.094 -0.222 0.000 1.061 78 V CA 4.381 66.542 62.300 -0.231 0.000 1.064 78 V CB -0.292 31.262 31.823 -0.448 0.000 0.670 78 V HN -0.042 8.046 8.190 -0.170 0.000 0.461 79 E N -1.998 118.088 120.200 -0.189 0.000 2.478 79 E HA -0.257 4.034 4.350 -0.097 0.000 0.198 79 E C 0.227 176.734 176.600 -0.156 0.000 1.046 79 E CA 1.674 57.996 56.400 -0.128 0.000 0.870 79 E CB -0.032 29.623 29.700 -0.075 0.000 0.818 79 E HN 0.248 8.272 8.360 -0.192 0.220 0.527 80 A N -1.002 121.664 122.820 -0.256 0.000 1.909 80 A HA -0.023 4.202 4.320 -0.158 0.000 0.210 80 A C 1.675 179.107 177.584 -0.253 0.000 1.273 80 A CA 2.338 54.226 52.037 -0.249 0.000 0.654 80 A CB 0.127 18.931 19.000 -0.326 0.000 0.945 80 A HN -0.488 7.253 8.150 -0.343 0.203 0.471 81 V N -0.340 119.354 119.914 -0.367 0.000 2.453 81 V HA -0.592 3.370 4.120 -0.264 0.000 0.252 81 V C 2.632 178.625 176.094 -0.169 0.000 1.068 81 V CA 4.593 66.720 62.300 -0.287 0.000 1.070 81 V CB -0.272 31.353 31.823 -0.330 0.000 0.664 81 V HN -0.403 7.469 8.190 -0.529 0.000 0.461 82 E N 0.313 120.424 120.200 -0.149 0.000 2.070 82 E HA -0.354 3.949 4.350 -0.079 0.000 0.197 82 E C 1.255 177.810 176.600 -0.075 0.000 1.004 82 E CA 2.689 59.033 56.400 -0.093 0.000 0.805 82 E CB -1.011 28.642 29.700 -0.078 0.000 0.744 82 E HN -0.400 7.825 8.360 -0.182 0.025 0.451 83 Q N -2.200 117.551 119.800 -0.081 0.000 2.247 83 Q HA 0.044 4.355 4.340 -0.049 0.000 0.204 83 Q C -0.655 175.306 176.000 -0.065 0.000 0.872 83 Q CA -0.779 54.987 55.803 -0.061 0.000 0.951 83 Q CB 0.432 29.140 28.738 -0.051 0.000 1.099 83 Q HN -0.438 7.772 8.270 -0.099 0.000 0.501 84 N N -2.902 115.746 118.700 -0.086 0.000 2.882 84 N HA -0.378 4.302 4.740 -0.101 0.000 0.249 84 N C 0.218 175.677 175.510 -0.084 0.000 1.079 84 N CA 1.322 54.321 53.050 -0.084 0.000 0.800 84 N CB -0.668 37.784 38.487 -0.058 0.000 1.124 84 N HN -0.365 7.730 8.380 -0.104 0.223 0.557 85 T N -0.749 113.747 114.554 -0.097 0.000 3.067 85 T HA -0.142 4.177 4.350 -0.053 0.000 0.261 85 T C 0.932 175.576 174.700 -0.093 0.000 1.110 85 T CA 2.575 64.629 62.100 -0.076 0.000 1.113 85 T CB 0.223 69.054 68.868 -0.063 0.000 0.917 85 T HN 0.552 8.605 8.240 -0.112 0.119 0.499 86 L N 1.233 122.346 121.223 -0.183 0.000 2.113 86 L HA -0.453 3.667 4.340 -0.366 0.000 0.221 86 L C 1.099 177.913 176.870 -0.093 0.000 1.084 86 L CA 3.580 58.263 54.840 -0.262 0.000 0.787 86 L CB -0.958 40.874 42.059 -0.379 0.000 0.893 86 L HN -0.501 7.532 8.230 -0.205 0.074 0.440 87 Q N -1.793 117.970 119.800 -0.063 0.000 2.002 87 Q HA -0.413 3.920 4.340 -0.012 0.000 0.204 87 Q C 2.067 178.075 176.000 0.013 0.000 0.988 87 Q CA 3.439 59.231 55.803 -0.019 0.000 0.843 87 Q CB -0.629 28.094 28.738 -0.025 0.000 0.908 87 Q HN -0.054 8.147 8.270 -0.082 0.020 0.420 88 E N -1.214 118.992 120.200 0.011 0.000 2.233 88 E HA -0.297 4.053 4.350 0.001 0.000 0.199 88 E C 1.904 178.535 176.600 0.052 0.000 1.004 88 E CA 2.815 59.228 56.400 0.021 0.000 0.819 88 E CB -0.226 29.485 29.700 0.018 0.000 0.738 88 E HN -0.055 8.235 8.360 -0.008 0.066 0.478 89 F N -2.507 117.397 119.950 -0.076 0.000 2.582 89 F HA 0.002 4.503 4.527 -0.043 0.000 0.290 89 F C 0.331 176.105 175.800 -0.045 0.000 1.115 89 F CA 1.749 59.711 58.000 -0.063 0.000 1.445 89 F CB 1.410 40.357 39.000 -0.088 0.000 1.126 89 F HN -0.622 7.601 8.300 0.159 0.172 0.574 90 L N -1.689 119.643 121.223 0.182 0.000 2.296 90 L HA -0.165 4.269 4.340 0.157 0.000 0.193 90 L C 1.422 178.304 176.870 0.021 0.000 1.123 90 L CA 1.786 56.697 54.840 0.119 0.000 0.805 90 L CB 0.859 42.978 42.059 0.100 0.000 1.004 90 L HN 0.282 8.373 8.230 0.144 0.225 0.478 91 K N -3.035 117.372 120.400 0.011 0.000 2.314 91 K HA -0.094 4.222 4.320 -0.005 0.000 0.198 91 K C 0.298 176.887 176.600 -0.018 0.000 1.045 91 K CA 0.336 56.620 56.287 -0.005 0.000 0.988 91 K CB 1.028 33.526 32.500 -0.003 0.000 0.783 91 K HN -0.336 7.844 8.250 0.017 0.080 0.484 92 L N -4.789 116.422 121.223 -0.020 0.000 3.839 92 L HA -0.391 3.993 4.340 -0.023 -0.057 0.416 92 L C -1.182 175.676 176.870 -0.020 0.000 1.195 92 L CA 0.649 55.472 54.840 -0.028 0.000 0.946 92 L CB -2.845 39.183 42.059 -0.052 0.000 1.891 92 L HN 0.316 8.390 8.230 -0.008 0.151 0.963 93 A N -4.724 118.087 122.820 -0.015 0.000 2.429 93 A HA -0.204 4.109 4.320 -0.011 0.000 0.290 93 A C 0.518 178.095 177.584 -0.012 0.000 1.439 93 A CA 0.603 52.633 52.037 -0.013 0.000 0.731 93 A CB -1.008 17.985 19.000 -0.012 0.000 1.138 93 A HN -0.073 8.041 8.150 -0.013 0.028 0.384 94 L N -3.797 117.419 121.223 -0.011 0.000 2.851 94 L HA 0.198 4.531 4.340 -0.011 0.000 0.237 94 L C 0.149 177.015 176.870 -0.007 0.000 1.257 94 L CA -0.418 54.416 54.840 -0.010 0.000 1.061 94 L CB 0.014 42.068 42.059 -0.009 0.000 1.372 94 L HN -0.326 7.898 8.230 -0.010 0.000 0.493 95 E N 0.000 120.196 120.200 -0.007 0.000 2.725 95 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 95 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 95 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 95 E HN 0.000 8.255 8.360 -0.008 0.100 0.440