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 1wjz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAL EQTLKKDWYS ILGADPSANM SDLKQKYQKL ILLYHPDKQS DATA SEQUENCE ADVPAGTMEE CMQKFIEIDQ AWKILGNEET KKKYDLQRSG PSSG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 3.959 119.659 115.700 -0.001 0.000 2.611 2 S HA 0.078 4.548 4.470 -0.000 0.000 0.317 2 S C -0.801 173.798 174.600 -0.000 0.000 1.208 2 S CA 1.054 59.254 58.200 -0.000 0.000 1.217 2 S CB 0.017 63.217 63.200 -0.000 0.000 1.085 2 S HN -0.065 8.244 8.310 -0.001 0.000 0.529 3 S N 5.153 120.853 115.700 -0.000 0.000 2.720 3 S HA 0.157 4.627 4.470 0.000 0.000 0.278 3 S C -0.735 173.865 174.600 0.000 0.000 1.172 3 S CA 0.357 58.557 58.200 0.000 0.000 1.019 3 S CB 1.003 64.203 63.200 -0.000 0.000 1.049 3 S HN 0.015 8.325 8.310 -0.000 0.000 0.483 4 G N 3.838 112.639 108.800 0.001 0.000 2.594 4 G HA2 -0.159 3.802 3.960 0.001 0.000 0.422 4 G HA3 -0.159 3.802 3.960 0.001 0.000 0.422 4 G C -1.495 173.406 174.900 0.001 0.000 1.190 4 G CA -0.507 44.594 45.100 0.001 0.000 1.234 4 G HN 0.047 8.337 8.290 0.001 0.000 0.584 5 S N 1.878 117.579 115.700 0.002 0.000 2.543 5 S HA 0.116 4.586 4.470 0.001 0.000 0.273 5 S C 0.049 174.650 174.600 0.002 0.000 1.152 5 S CA -0.278 57.923 58.200 0.002 0.000 0.910 5 S CB 2.084 65.284 63.200 0.001 0.000 1.105 5 S HN -0.103 8.208 8.310 0.002 0.000 0.465 6 S N 3.298 119.000 115.700 0.002 0.000 2.572 6 S HA -0.064 4.408 4.470 0.004 0.000 0.279 6 S C 0.679 175.282 174.600 0.004 0.000 1.341 6 S CA 0.796 58.998 58.200 0.003 0.000 1.043 6 S CB 0.531 63.733 63.200 0.003 0.000 0.887 6 S HN 0.308 8.619 8.310 0.002 0.000 0.516 7 G N 3.590 112.393 108.800 0.005 0.000 4.259 7 G HA2 -0.171 3.792 3.960 0.006 0.000 0.131 7 G HA3 -0.171 3.793 3.960 0.006 0.000 0.131 7 G C -1.446 173.460 174.900 0.010 0.000 2.033 7 G CA 0.058 45.162 45.100 0.006 0.000 0.934 7 G HN 0.112 8.406 8.290 0.006 0.000 0.285 8 M N 2.560 122.167 119.600 0.010 0.000 2.274 8 M HA -0.263 4.227 4.480 0.017 0.000 0.377 8 M C -0.551 175.759 176.300 0.017 0.000 1.428 8 M CA 0.262 55.571 55.300 0.014 0.000 0.907 8 M CB 0.932 33.539 32.600 0.012 0.000 1.974 8 M HN 0.020 8.315 8.290 0.008 0.000 0.479 9 A N 6.184 129.017 122.820 0.023 0.000 2.483 9 A HA -0.009 4.323 4.320 0.020 0.000 0.238 9 A C 0.209 177.807 177.584 0.024 0.000 1.070 9 A CA -0.339 51.713 52.037 0.025 0.000 0.770 9 A CB 0.888 19.909 19.000 0.036 0.000 1.008 9 A HN 0.042 8.209 8.150 0.027 0.000 0.497 10 L N 3.220 124.455 121.223 0.021 0.000 2.391 10 L HA -0.057 4.293 4.340 0.016 0.000 0.249 10 L C -0.247 176.636 176.870 0.023 0.000 1.308 10 L CA -0.123 54.728 54.840 0.018 0.000 1.209 10 L CB -2.334 39.733 42.059 0.014 0.000 1.401 10 L HN 0.309 8.551 8.230 0.019 0.000 0.416 11 E N -2.743 117.473 120.200 0.027 0.000 2.257 11 E HA -0.498 3.874 4.350 0.036 0.000 0.224 11 E C -0.824 175.800 176.600 0.039 0.000 1.286 11 E CA 0.968 57.386 56.400 0.030 0.000 0.716 11 E CB -1.185 28.526 29.700 0.019 0.000 1.159 11 E HN -0.130 8.203 8.360 0.026 0.042 0.367 12 Q N -0.328 119.500 119.800 0.047 0.000 2.159 12 Q HA -0.057 4.309 4.340 0.045 0.000 0.194 12 Q C -0.065 175.985 176.000 0.083 0.000 0.968 12 Q CA 1.748 57.581 55.803 0.051 0.000 0.837 12 Q CB 0.796 29.556 28.738 0.036 0.000 0.920 12 Q HN 0.048 8.337 8.270 0.046 0.009 0.485 13 T N -5.736 108.877 114.554 0.100 0.000 2.716 13 T HA 0.148 4.636 4.350 0.230 0.000 0.286 13 T C -1.022 173.804 174.700 0.211 0.000 1.052 13 T CA -1.752 60.447 62.100 0.164 0.000 1.024 13 T CB 1.677 70.600 68.868 0.092 0.000 1.349 13 T HN -0.636 7.653 8.240 0.082 0.000 0.525 14 L N -4.056 117.370 121.223 0.338 0.000 3.843 14 L HA -0.288 4.433 4.340 0.635 0.000 0.411 14 L C -0.421 176.668 176.870 0.366 0.000 1.205 14 L CA 0.903 56.025 54.840 0.469 0.000 0.945 14 L CB -1.824 40.462 42.059 0.379 0.000 1.929 14 L HN 0.294 8.762 8.230 0.397 0.000 0.934 15 K N -3.552 116.971 120.400 0.204 0.000 2.424 15 K HA 0.014 4.381 4.320 0.078 0.000 0.200 15 K C -0.056 176.464 176.600 -0.134 0.000 1.279 15 K CA -0.004 56.312 56.287 0.050 0.000 0.918 15 K CB 0.733 33.250 32.500 0.028 0.000 1.287 15 K HN -0.025 8.334 8.250 0.228 0.028 0.502 16 K N 1.951 122.114 120.400 -0.395 0.000 2.322 16 K HA -0.045 3.998 4.320 -0.463 0.000 0.283 16 K C -1.250 174.650 176.600 -1.167 0.000 1.042 16 K CA -0.476 55.335 56.287 -0.793 0.000 0.958 16 K CB 0.880 32.737 32.500 -1.071 0.000 0.984 16 K HN -0.580 7.512 8.250 -0.264 0.000 0.473 17 D N 3.334 123.366 120.400 -0.614 0.000 2.368 17 D HA -0.098 4.444 4.640 -0.163 0.000 0.268 17 D C 0.402 176.462 176.300 -0.401 0.000 1.298 17 D CA -0.036 53.757 54.000 -0.344 0.000 0.938 17 D CB -1.069 39.663 40.800 -0.113 0.000 1.101 17 D HN 0.126 8.240 8.370 -0.426 0.000 0.509 18 W N 1.834 123.141 121.300 0.011 0.000 2.588 18 W HA -0.081 4.530 4.660 -0.081 0.000 0.277 18 W C 0.994 177.491 176.519 -0.037 0.000 1.221 18 W CA 1.109 58.379 57.345 -0.126 0.000 1.355 18 W CB 0.565 29.784 29.460 -0.401 0.000 1.083 18 W HN -0.370 7.724 8.180 -0.142 0.000 0.581 19 Y N -2.635 117.861 120.300 0.328 0.000 2.569 19 Y HA -0.361 4.338 4.550 0.248 0.000 0.293 19 Y C 1.529 177.523 175.900 0.158 0.000 1.144 19 Y CA 3.405 61.649 58.100 0.239 0.000 1.321 19 Y CB -0.838 37.754 38.460 0.221 0.000 0.982 19 Y HN 0.013 8.458 8.280 0.276 0.000 0.558 20 S N -2.607 113.241 115.700 0.247 0.000 2.460 20 S HA -0.095 4.469 4.470 0.157 0.000 0.226 20 S C 1.210 175.885 174.600 0.125 0.000 1.057 20 S CA 1.447 59.738 58.200 0.152 0.000 0.948 20 S CB -0.041 63.212 63.200 0.089 0.000 0.822 20 S HN -0.248 8.119 8.310 0.218 0.073 0.512 21 I N 1.910 122.555 120.570 0.125 0.000 2.286 21 I HA -0.396 3.816 4.170 0.070 0.000 0.248 21 I C 0.888 177.084 176.117 0.131 0.000 1.115 21 I CA 3.373 64.741 61.300 0.114 0.000 1.392 21 I CB 0.130 38.223 38.000 0.155 0.000 1.065 21 I HN -0.875 7.336 8.210 0.130 0.077 0.418 22 L N -5.217 116.112 121.223 0.177 0.000 2.446 22 L HA -0.052 4.378 4.340 0.150 0.000 0.219 22 L C 0.248 177.211 176.870 0.155 0.000 1.116 22 L CA 0.118 55.062 54.840 0.174 0.000 0.844 22 L CB 0.891 43.081 42.059 0.217 0.000 0.970 22 L HN -0.471 7.870 8.230 0.207 0.014 0.457 23 G N -3.460 105.436 108.800 0.160 0.000 2.171 23 G HA2 -0.290 3.745 3.960 0.125 0.000 0.238 23 G HA3 -0.290 3.739 3.960 0.114 0.000 0.238 23 G C -1.010 173.979 174.900 0.149 0.000 1.039 23 G CA -0.032 45.150 45.100 0.136 0.000 0.759 23 G HN -0.056 8.183 8.290 0.174 0.156 0.501 24 A N -1.772 121.174 122.820 0.210 0.000 2.392 24 A HA 0.384 4.797 4.320 0.155 0.000 0.283 24 A C -2.709 174.994 177.584 0.200 0.000 1.197 24 A CA -1.316 50.853 52.037 0.220 0.000 0.895 24 A CB 2.172 21.354 19.000 0.302 0.000 1.400 24 A HN -0.175 8.127 8.150 0.254 0.000 0.461 25 D N -2.174 118.288 120.400 0.102 0.000 2.228 25 D HA 0.383 4.989 4.640 -0.055 0.000 0.247 25 D C -0.304 175.707 176.300 -0.481 0.000 0.995 25 D CA -1.909 52.040 54.000 -0.084 0.000 0.903 25 D CB 1.624 42.387 40.800 -0.062 0.000 1.205 25 D HN -0.081 8.360 8.370 0.119 0.000 0.459 26 P HA -0.020 2.453 4.420 -3.245 0.000 0.239 26 P C -1.125 175.828 177.300 -0.579 0.000 1.184 26 P CA 1.170 63.489 63.100 -1.303 0.000 0.760 26 P CB 0.367 31.693 31.700 -0.623 0.000 0.884 27 S N -3.354 112.157 115.700 -0.314 0.000 2.754 27 S HA 0.074 4.479 4.470 -0.110 0.000 0.247 27 S C -0.723 173.845 174.600 -0.054 0.000 1.031 27 S CA -0.692 57.428 58.200 -0.132 0.000 1.014 27 S CB 0.110 63.255 63.200 -0.092 0.000 0.918 27 S HN -0.377 7.651 8.310 -0.299 0.102 0.519 28 A N 0.757 123.558 122.820 -0.031 0.000 2.269 28 A HA 0.255 4.599 4.320 0.040 0.000 0.319 28 A C -2.481 175.169 177.584 0.110 0.000 1.110 28 A CA -1.310 50.761 52.037 0.057 0.000 0.847 28 A CB 1.974 21.034 19.000 0.100 0.000 1.161 28 A HN -0.526 7.494 8.150 -0.107 0.065 0.497 29 N N 0.003 118.766 118.700 0.106 0.000 2.472 29 N HA 0.209 5.016 4.740 0.113 0.000 0.289 29 N C 1.376 176.975 175.510 0.149 0.000 1.156 29 N CA -0.380 52.737 53.050 0.112 0.000 0.940 29 N CB 1.997 40.531 38.487 0.078 0.000 1.200 29 N HN 0.239 8.673 8.380 0.090 0.000 0.511 30 M N 1.889 121.579 119.600 0.149 0.000 2.471 30 M HA -0.491 4.151 4.480 0.270 0.000 0.260 30 M C 2.322 178.747 176.300 0.207 0.000 1.065 30 M CA 3.641 59.066 55.300 0.207 0.000 1.075 30 M CB -1.219 31.477 32.600 0.160 0.000 1.258 30 M HN 0.444 8.804 8.290 0.117 0.000 0.457 31 S N -1.948 113.837 115.700 0.141 0.000 2.399 31 S HA -0.406 4.126 4.470 0.105 0.000 0.235 31 S C 2.204 176.862 174.600 0.098 0.000 1.063 31 S CA 3.642 61.906 58.200 0.106 0.000 1.070 31 S CB -0.627 62.618 63.200 0.075 0.000 0.904 31 S HN 0.094 8.476 8.310 0.121 0.000 0.456 32 D N 1.087 121.553 120.400 0.110 0.000 2.085 32 D HA -0.165 4.522 4.640 0.078 0.000 0.199 32 D C 2.127 178.504 176.300 0.129 0.000 0.981 32 D CA 3.846 57.908 54.000 0.103 0.000 0.834 32 D CB 0.226 41.088 40.800 0.102 0.000 0.992 32 D HN -0.392 7.929 8.370 0.117 0.118 0.457 33 L N -0.603 120.738 121.223 0.196 0.000 1.971 33 L HA -0.531 3.952 4.340 0.237 0.000 0.215 33 L C 1.756 178.709 176.870 0.139 0.000 1.072 33 L CA 3.385 58.376 54.840 0.252 0.000 0.758 33 L CB -0.324 41.974 42.059 0.397 0.000 0.889 33 L HN 0.001 8.357 8.230 0.210 0.000 0.433 34 K N -1.793 118.651 120.400 0.073 0.000 2.034 34 K HA -0.611 3.129 4.320 -0.968 0.000 0.214 34 K C 1.976 178.491 176.600 -0.142 0.000 1.051 34 K CA 3.548 59.648 56.287 -0.312 0.000 0.931 34 K CB -0.306 32.111 32.500 -0.139 0.000 0.715 34 K HN 0.203 8.493 8.250 0.244 0.106 0.446 35 Q N -2.777 117.004 119.800 -0.031 0.000 2.133 35 Q HA -0.343 3.978 4.340 -0.032 0.000 0.208 35 Q C 2.790 178.781 176.000 -0.015 0.000 0.991 35 Q CA 3.327 59.121 55.803 -0.016 0.000 0.867 35 Q CB -0.454 28.293 28.738 0.015 0.000 0.911 35 Q HN -0.502 7.775 8.270 0.011 0.000 0.417 36 K N -1.220 119.193 120.400 0.021 0.000 2.097 36 K HA -0.260 4.077 4.320 0.029 0.000 0.205 36 K C 2.415 179.025 176.600 0.016 0.000 1.050 36 K CA 2.569 58.880 56.287 0.040 0.000 0.938 36 K CB -0.414 32.143 32.500 0.095 0.000 0.718 36 K HN -0.487 7.695 8.250 0.043 0.094 0.442 37 Y N 0.653 120.852 120.300 -0.168 0.000 2.089 37 Y HA -0.448 4.014 4.550 -0.145 0.000 0.282 37 Y C 2.062 177.827 175.900 -0.226 0.000 1.139 37 Y CA 3.388 61.333 58.100 -0.260 0.000 1.123 37 Y CB 0.017 38.103 38.460 -0.622 0.000 0.980 37 Y HN -0.217 7.979 8.280 0.026 0.099 0.493 38 Q N -1.311 118.308 119.800 -0.302 0.000 2.045 38 Q HA -0.472 3.596 4.340 -0.453 0.000 0.206 38 Q C 2.281 178.142 176.000 -0.232 0.000 0.991 38 Q CA 3.535 59.157 55.803 -0.303 0.000 0.851 38 Q CB -0.073 28.582 28.738 -0.138 0.000 0.911 38 Q HN 0.410 8.600 8.270 -0.133 0.000 0.418 39 K N -3.012 117.307 120.400 -0.136 0.000 2.360 39 K HA -0.230 4.041 4.320 -0.081 0.000 0.201 39 K C 0.813 177.371 176.600 -0.069 0.000 1.046 39 K CA 2.396 58.633 56.287 -0.083 0.000 0.940 39 K CB -0.401 32.074 32.500 -0.042 0.000 0.748 39 K HN -0.495 7.689 8.250 -0.110 0.000 0.465 40 L N -2.370 118.794 121.223 -0.099 0.000 2.872 40 L HA 0.159 4.567 4.340 0.114 0.000 0.245 40 L C -0.480 176.373 176.870 -0.028 0.000 1.211 40 L CA -0.376 54.473 54.840 0.015 0.000 1.013 40 L CB 0.317 42.404 42.059 0.048 0.000 1.326 40 L HN -0.493 7.430 8.230 -0.180 0.199 0.525 41 I N -1.209 119.274 120.570 -0.144 0.000 4.139 41 I HA -0.035 4.125 4.170 -0.016 0.000 0.320 41 I C -0.077 176.138 176.117 0.164 0.000 1.290 41 I CA 0.563 61.817 61.300 -0.077 0.000 1.253 41 I CB 1.704 39.498 38.000 -0.344 0.000 1.122 41 I HN 0.061 7.990 8.210 -0.167 0.180 0.421 42 L N -5.574 115.671 121.223 0.037 0.000 2.616 42 L HA 0.186 4.568 4.340 0.070 0.000 0.229 42 L C 1.095 177.954 176.870 -0.018 0.000 1.110 42 L CA 0.291 55.139 54.840 0.013 0.000 0.884 42 L CB -0.227 41.786 42.059 -0.076 0.000 1.115 42 L HN -0.834 7.376 8.230 -0.034 0.000 0.481 43 L N -3.025 118.152 121.223 -0.077 0.000 2.375 43 L HA -0.149 4.037 4.340 -0.257 0.000 0.215 43 L C 0.164 176.729 176.870 -0.510 0.000 1.108 43 L CA 1.515 56.150 54.840 -0.341 0.000 0.830 43 L CB 0.483 42.230 42.059 -0.520 0.000 0.959 43 L HN -0.671 7.502 8.230 -0.011 0.051 0.457 44 Y N -8.168 112.200 120.300 0.114 0.000 2.626 44 Y HA 0.106 4.697 4.550 0.068 0.000 0.248 44 Y C -0.504 175.445 175.900 0.082 0.000 1.147 44 Y CA -1.691 56.481 58.100 0.121 0.000 1.219 44 Y CB 0.671 39.239 38.460 0.180 0.000 1.279 44 Y HN -0.450 7.934 8.280 0.223 0.030 0.541 45 H N 2.409 121.537 119.070 0.096 0.000 3.001 45 H HA 0.017 4.396 4.556 -0.296 0.000 0.334 45 H C -1.374 173.846 175.328 -0.181 0.000 1.034 45 H CA 0.135 56.124 56.048 -0.099 0.000 1.420 45 H CB 1.618 31.363 29.762 -0.027 0.000 1.405 45 H HN -0.414 7.922 8.280 0.273 0.108 0.593 46 P HA -0.120 4.171 4.420 -0.214 0.000 0.216 46 P C 0.232 177.482 177.300 -0.083 0.000 1.153 46 P CA 2.037 64.947 63.100 -0.316 0.000 0.844 46 P CB 0.792 32.216 31.700 -0.460 0.000 0.787 47 D N -1.332 119.116 120.400 0.079 0.000 2.218 47 D HA -0.167 4.506 4.640 0.055 0.000 0.204 47 D C 1.507 177.881 176.300 0.124 0.000 0.976 47 D CA 2.189 56.288 54.000 0.165 0.000 0.853 47 D CB 0.181 41.143 40.800 0.271 0.000 0.939 47 D HN -0.390 7.952 8.370 -0.048 0.000 0.481 48 K N -0.845 119.661 120.400 0.176 0.000 3.173 48 K HA 0.078 4.404 4.320 0.011 0.000 0.255 48 K C -1.034 175.578 176.600 0.019 0.000 1.235 48 K CA -0.801 55.514 56.287 0.047 0.000 1.250 48 K CB -1.275 31.232 32.500 0.011 0.000 1.382 48 K HN -0.620 7.734 8.250 0.377 0.122 0.421 49 Q N -1.034 118.772 119.800 0.009 0.000 2.385 49 Q HA 0.138 4.471 4.340 -0.011 0.000 0.262 49 Q C -0.529 175.465 176.000 -0.011 0.000 1.050 49 Q CA -1.432 54.366 55.803 -0.008 0.000 0.903 49 Q CB 2.518 31.247 28.738 -0.016 0.000 1.325 49 Q HN -0.617 7.570 8.270 0.016 0.093 0.485 50 S N -1.835 113.858 115.700 -0.012 0.000 2.502 50 S HA 0.275 4.738 4.470 -0.011 0.000 0.304 50 S C -0.007 174.587 174.600 -0.010 0.000 1.097 50 S CA -1.745 56.448 58.200 -0.011 0.000 1.045 50 S CB 2.063 65.255 63.200 -0.012 0.000 1.019 50 S HN 0.090 8.392 8.310 -0.012 0.000 0.481 51 A N 2.750 125.565 122.820 -0.009 0.000 2.125 51 A HA -0.195 4.119 4.320 -0.009 0.000 0.219 51 A C -0.011 177.569 177.584 -0.007 0.000 1.156 51 A CA 1.751 53.783 52.037 -0.008 0.000 0.671 51 A CB -0.517 18.478 19.000 -0.008 0.000 0.794 51 A HN 0.615 8.760 8.150 -0.009 0.000 0.459 52 D N -1.380 119.016 120.400 -0.007 0.000 2.538 52 D HA 0.024 4.661 4.640 -0.005 0.000 0.234 52 D C -0.494 175.803 176.300 -0.005 0.000 1.191 52 D CA -0.434 53.563 54.000 -0.006 0.000 0.828 52 D CB 0.075 40.871 40.800 -0.006 0.000 0.981 52 D HN -0.050 8.252 8.370 -0.008 0.063 0.490 53 V N -2.682 117.229 119.914 -0.005 0.000 2.547 53 V HA 0.448 4.567 4.120 -0.002 0.000 0.299 53 V C -1.734 174.359 176.094 -0.001 0.000 1.040 53 V CA -3.102 59.196 62.300 -0.002 0.000 0.913 53 V CB 0.496 32.317 31.823 -0.003 0.000 0.992 53 V HN -0.805 7.275 8.190 -0.006 0.107 0.449 54 P HA 0.188 4.609 4.420 0.002 0.000 0.282 54 P C 0.028 177.331 177.300 0.004 0.000 1.286 54 P CA -0.762 62.340 63.100 0.003 0.000 0.777 54 P CB 0.736 32.440 31.700 0.005 0.000 1.184 55 A N -1.317 121.506 122.820 0.005 0.000 1.970 55 A HA -0.148 4.174 4.320 0.003 0.000 0.216 55 A C 2.277 179.867 177.584 0.010 0.000 1.170 55 A CA 2.504 54.545 52.037 0.005 0.000 0.645 55 A CB -0.477 18.526 19.000 0.004 0.000 0.816 55 A HN 0.308 8.461 8.150 0.005 0.000 0.447 56 G N -1.592 107.215 108.800 0.012 0.000 2.433 56 G HA2 -0.294 3.676 3.960 0.017 0.000 0.216 56 G HA3 -0.294 3.676 3.960 0.017 0.000 0.216 56 G C 1.220 176.135 174.900 0.024 0.000 1.186 56 G CA 2.096 47.206 45.100 0.017 0.000 0.779 56 G HN 0.383 8.679 8.290 0.010 0.000 0.543 57 T N 4.839 119.408 114.554 0.024 0.000 2.665 57 T HA -0.434 3.942 4.350 0.044 0.000 0.268 57 T C 1.982 176.705 174.700 0.038 0.000 1.035 57 T CA 4.319 66.439 62.100 0.033 0.000 1.151 57 T CB -0.106 68.776 68.868 0.024 0.000 0.862 57 T HN -0.172 8.079 8.240 0.018 0.000 0.438 58 M N 1.102 120.715 119.600 0.022 0.000 2.180 58 M HA -0.405 4.083 4.480 0.013 0.000 0.260 58 M C 2.175 178.489 176.300 0.022 0.000 1.071 58 M CA 3.775 59.084 55.300 0.015 0.000 1.096 58 M CB -0.632 31.968 32.600 0.001 0.000 1.276 58 M HN -0.713 7.586 8.290 0.016 0.000 0.426 59 E N -0.710 119.502 120.200 0.019 0.000 2.086 59 E HA -0.478 3.882 4.350 0.017 0.000 0.200 59 E C 2.394 179.015 176.600 0.034 0.000 1.012 59 E CA 3.457 59.870 56.400 0.021 0.000 0.812 59 E CB -0.238 29.472 29.700 0.018 0.000 0.743 59 E HN -0.479 7.890 8.360 0.015 0.000 0.453 60 E N -0.834 119.392 120.200 0.042 0.000 2.077 60 E HA -0.337 4.037 4.350 0.041 0.000 0.193 60 E C 2.183 178.832 176.600 0.082 0.000 0.989 60 E CA 3.111 59.545 56.400 0.056 0.000 0.800 60 E CB -0.367 29.372 29.700 0.065 0.000 0.746 60 E HN -0.079 8.301 8.360 0.039 0.003 0.452 61 C N -0.050 119.316 119.300 0.110 0.000 2.398 61 C HA -0.424 4.227 4.460 0.318 0.000 0.276 61 C C 1.606 176.676 174.990 0.134 0.000 1.222 61 C CA 4.881 64.006 59.018 0.178 0.000 1.746 61 C CB -0.211 27.606 27.740 0.128 0.000 2.039 61 C HN 0.402 8.490 8.230 0.086 0.193 0.470 62 M N 0.403 120.049 119.600 0.078 0.000 2.065 62 M HA -0.495 4.054 4.480 0.114 0.000 0.259 62 M C 1.836 178.191 176.300 0.093 0.000 1.071 62 M CA 3.758 59.110 55.300 0.087 0.000 1.109 62 M CB -0.328 32.299 32.600 0.045 0.000 1.313 62 M HN -0.296 8.027 8.290 0.054 0.000 0.408 63 Q N -2.208 117.620 119.800 0.047 0.000 2.156 63 Q HA -0.450 3.909 4.340 0.031 0.000 0.211 63 Q C 2.902 178.889 176.000 -0.022 0.000 0.995 63 Q CA 3.177 58.992 55.803 0.020 0.000 0.877 63 Q CB -0.879 27.864 28.738 0.009 0.000 0.920 63 Q HN -0.430 7.866 8.270 0.043 0.000 0.416 64 K N -0.860 119.486 120.400 -0.090 0.000 1.991 64 K HA -0.225 3.937 4.320 -0.264 0.000 0.207 64 K C 2.039 178.512 176.600 -0.213 0.000 1.045 64 K CA 2.437 58.538 56.287 -0.310 0.000 0.937 64 K CB -0.197 31.797 32.500 -0.843 0.000 0.720 64 K HN -0.700 7.426 8.250 -0.047 0.096 0.438 65 F N 1.959 121.784 119.950 -0.208 0.000 2.111 65 F HA -0.389 4.102 4.527 -0.061 0.000 0.300 65 F C 2.328 178.110 175.800 -0.029 0.000 1.088 65 F CA 3.751 61.710 58.000 -0.070 0.000 1.243 65 F CB -0.013 38.982 39.000 -0.008 0.000 0.996 65 F HN 0.097 8.458 8.300 0.103 0.000 0.483 66 I N -2.001 118.613 120.570 0.074 0.000 2.113 66 I HA -0.714 3.460 4.170 0.007 0.000 0.238 66 I C 1.664 177.768 176.117 -0.021 0.000 1.070 66 I CA 4.372 65.685 61.300 0.022 0.000 1.332 66 I CB -0.240 37.805 38.000 0.075 0.000 1.044 66 I HN 0.524 8.818 8.210 0.156 0.010 0.402 67 E N -0.419 119.788 120.200 0.012 0.000 2.097 67 E HA -0.363 4.291 4.350 0.190 -0.191 0.196 67 E C 2.919 179.570 176.600 0.085 0.000 1.000 67 E CA 3.162 59.617 56.400 0.093 0.000 0.804 67 E CB -0.103 29.631 29.700 0.057 0.000 0.740 67 E HN -0.767 7.593 8.360 -0.000 0.000 0.454 68 I N -1.132 119.419 120.570 -0.033 0.000 2.286 68 I HA -0.518 3.709 4.170 0.094 0.000 0.248 68 I C 1.712 177.871 176.117 0.069 0.000 1.115 68 I CA 4.444 65.744 61.300 -0.000 0.000 1.392 68 I CB -0.090 37.831 38.000 -0.132 0.000 1.065 68 I HN 0.237 8.376 8.210 -0.105 0.008 0.418 69 D N -2.560 117.775 120.400 -0.109 0.000 2.310 69 D HA -0.223 4.499 4.640 0.137 0.000 0.212 69 D C 1.809 178.055 176.300 -0.091 0.000 0.965 69 D CA 2.941 56.899 54.000 -0.070 0.000 0.879 69 D CB 0.241 40.893 40.800 -0.246 0.000 0.921 69 D HN -0.235 7.901 8.370 -0.239 0.090 0.510 70 Q N -0.907 118.805 119.800 -0.148 0.000 2.200 70 Q HA -0.107 3.994 4.340 -0.399 0.000 0.197 70 Q C 1.842 177.343 176.000 -0.832 0.000 0.953 70 Q CA 2.203 57.755 55.803 -0.418 0.000 0.851 70 Q CB 0.571 29.149 28.738 -0.267 0.000 0.938 70 Q HN -0.764 7.288 8.270 -0.067 0.178 0.488 71 A N -0.797 121.753 122.820 -0.449 0.000 2.139 71 A HA -0.263 3.578 4.320 -0.797 0.000 0.221 71 A C 1.058 178.443 177.584 -0.333 0.000 1.159 71 A CA 2.943 54.786 52.037 -0.325 0.000 0.662 71 A CB -0.602 18.548 19.000 0.250 0.000 0.796 71 A HN 0.221 8.329 8.150 -0.070 0.000 0.463 72 W N -3.333 117.662 121.300 -0.509 0.000 2.683 72 W HA -0.245 4.115 4.660 -0.500 0.000 0.267 72 W C 0.259 176.449 176.519 -0.549 0.000 1.243 72 W CA 1.487 58.486 57.345 -0.576 0.000 1.380 72 W CB 0.893 29.775 29.460 -0.964 0.000 1.063 72 W HN -0.464 7.578 8.180 -0.129 0.061 0.599 73 K N -1.938 118.133 120.400 -0.547 0.000 2.360 73 K HA -0.344 3.666 4.320 -0.517 0.000 0.201 73 K C 1.841 178.062 176.600 -0.632 0.000 1.046 73 K CA 3.382 59.336 56.287 -0.556 0.000 0.940 73 K CB -0.324 31.913 32.500 -0.438 0.000 0.748 73 K HN -0.584 7.283 8.250 -0.450 0.113 0.465 74 I N -2.982 117.123 120.570 -0.775 0.000 3.718 74 I HA -0.101 3.752 4.170 -0.528 0.000 0.297 74 I C 0.175 175.925 176.117 -0.612 0.000 1.220 74 I CA 1.477 62.360 61.300 -0.694 0.000 1.381 74 I CB 1.320 38.766 38.000 -0.923 0.000 1.238 74 I HN -0.705 6.924 8.210 -0.866 0.060 0.448 75 L N -2.920 117.899 121.223 -0.673 0.000 2.628 75 L HA 0.065 4.187 4.340 -0.364 0.000 0.229 75 L C 0.509 176.785 176.870 -0.990 0.000 1.137 75 L CA 0.052 54.579 54.840 -0.520 0.000 0.909 75 L CB -0.827 41.083 42.059 -0.249 0.000 1.137 75 L HN -0.843 6.880 8.230 -0.722 0.074 0.470 76 G N -0.573 107.323 108.800 -1.506 0.000 2.490 76 G HA2 -0.049 1.748 3.960 -3.605 0.000 0.211 76 G HA3 -0.049 2.391 3.960 -2.637 -0.063 0.211 76 G C -0.395 173.915 174.900 -0.983 0.000 1.159 76 G CA 0.237 43.975 45.100 -2.271 0.000 0.819 76 G HN 0.184 7.696 8.290 -1.156 0.083 0.539 77 N N -0.601 117.707 118.700 -0.654 0.000 2.366 77 N HA 0.028 4.579 4.740 -0.315 0.000 0.277 77 N C -0.180 175.176 175.510 -0.257 0.000 1.275 77 N CA -1.342 51.489 53.050 -0.365 0.000 0.964 77 N CB 0.344 38.657 38.487 -0.289 0.000 1.167 77 N HN -0.802 7.162 8.380 -0.693 0.000 0.568 78 E N -0.573 119.531 120.200 -0.160 0.000 2.251 78 E HA -0.062 4.232 4.350 -0.094 0.000 0.194 78 E C 1.217 177.772 176.600 -0.075 0.000 0.964 78 E CA 1.806 58.148 56.400 -0.098 0.000 0.868 78 E CB 0.333 29.994 29.700 -0.065 0.000 0.828 78 E HN 0.304 8.575 8.360 -0.148 0.000 0.481 79 E N -0.175 119.975 120.200 -0.085 0.000 2.021 79 E HA -0.193 4.133 4.350 -0.039 0.000 0.189 79 E C 1.733 178.299 176.600 -0.057 0.000 0.980 79 E CA 3.090 59.454 56.400 -0.060 0.000 0.803 79 E CB -0.267 29.397 29.700 -0.060 0.000 0.766 79 E HN 0.047 8.345 8.360 -0.105 0.000 0.449 80 T N -0.576 113.918 114.554 -0.100 0.000 2.652 80 T HA -0.360 3.957 4.350 -0.055 0.000 0.267 80 T C 1.974 176.641 174.700 -0.054 0.000 1.039 80 T CA 4.010 66.049 62.100 -0.101 0.000 1.153 80 T CB -0.608 68.137 68.868 -0.205 0.000 0.863 80 T HN -0.011 8.150 8.240 -0.132 0.000 0.428 81 K N 0.453 120.789 120.400 -0.107 0.000 2.218 81 K HA -0.313 4.039 4.320 -0.022 -0.046 0.205 81 K C 2.129 178.784 176.600 0.092 0.000 1.046 81 K CA 3.191 59.461 56.287 -0.028 0.000 0.933 81 K CB -0.527 31.921 32.500 -0.087 0.000 0.728 81 K HN 0.184 8.330 8.250 -0.175 0.000 0.454 82 K N -0.869 119.558 120.400 0.046 0.000 2.044 82 K HA -0.216 4.148 4.320 0.074 0.000 0.204 82 K C 1.711 178.355 176.600 0.073 0.000 1.045 82 K CA 3.027 59.349 56.287 0.057 0.000 0.951 82 K CB 0.084 32.597 32.500 0.021 0.000 0.738 82 K HN -0.712 7.385 8.250 0.001 0.154 0.443 83 K N -0.581 119.856 120.400 0.063 0.000 2.152 83 K HA -0.387 3.961 4.320 0.046 0.000 0.206 83 K C 2.220 178.895 176.600 0.125 0.000 1.048 83 K CA 3.007 59.335 56.287 0.069 0.000 0.933 83 K CB -0.503 32.028 32.500 0.050 0.000 0.721 83 K HN 0.036 8.309 8.250 0.038 0.000 0.447 84 Y N 0.676 120.993 120.300 0.029 0.000 2.089 84 Y HA -0.493 4.102 4.550 0.075 0.000 0.282 84 Y C 1.351 177.316 175.900 0.108 0.000 1.139 84 Y CA 2.702 60.845 58.100 0.072 0.000 1.123 84 Y CB -0.246 38.254 38.460 0.067 0.000 0.980 84 Y HN 0.345 8.747 8.280 0.234 0.019 0.493 85 D N -1.326 119.092 120.400 0.030 0.000 2.154 85 D HA -0.364 4.203 4.640 -0.121 0.000 0.190 85 D C 1.913 178.161 176.300 -0.087 0.000 1.003 85 D CA 3.125 57.098 54.000 -0.046 0.000 0.849 85 D CB -0.308 40.532 40.800 0.067 0.000 0.942 85 D HN -0.695 7.805 8.370 0.217 0.000 0.446 86 L N -2.454 118.752 121.223 -0.029 0.000 2.042 86 L HA -0.304 4.019 4.340 -0.028 0.000 0.210 86 L C 2.163 179.006 176.870 -0.044 0.000 1.076 86 L CA 2.649 57.473 54.840 -0.026 0.000 0.749 86 L CB -0.914 41.145 42.059 -0.001 0.000 0.893 86 L HN -0.725 7.513 8.230 0.010 -0.002 0.432 87 Q N -3.318 116.455 119.800 -0.045 0.000 1.993 87 Q HA -0.248 4.084 4.340 -0.013 0.000 0.202 87 Q C 1.099 177.044 176.000 -0.091 0.000 0.984 87 Q CA 1.771 57.552 55.803 -0.037 0.000 0.837 87 Q CB 0.498 29.254 28.738 0.030 0.000 0.902 87 Q HN -0.425 7.747 8.270 -0.025 0.082 0.423 88 R N -0.420 119.947 120.500 -0.221 0.000 2.811 88 R HA -0.223 4.029 4.340 -0.146 0.000 0.265 88 R C -0.187 176.038 176.300 -0.124 0.000 1.026 88 R CA 0.199 56.167 56.100 -0.219 0.000 1.142 88 R CB 0.379 30.433 30.300 -0.410 0.000 1.027 88 R HN -0.145 7.914 8.270 -0.351 0.000 0.465 89 S N 0.281 115.931 115.700 -0.084 0.000 2.617 89 S HA 0.127 4.566 4.470 -0.052 0.000 0.269 89 S C 0.301 174.866 174.600 -0.058 0.000 1.292 89 S CA 0.386 58.552 58.200 -0.057 0.000 1.010 89 S CB 0.777 63.953 63.200 -0.039 0.000 0.944 89 S HN -0.053 8.210 8.310 -0.078 0.000 0.536 90 G N 0.545 109.317 108.800 -0.047 0.000 2.571 90 G HA2 0.457 4.385 3.960 -0.052 0.000 0.304 90 G HA3 0.457 4.388 3.960 -0.047 0.000 0.304 90 G C -1.971 172.909 174.900 -0.035 0.000 1.314 90 G CA -1.274 43.798 45.100 -0.046 0.000 0.975 90 G HN -0.021 8.245 8.290 -0.040 0.000 0.485 91 P HA -0.005 4.402 4.420 -0.023 0.000 0.239 91 P C -0.518 176.768 177.300 -0.023 0.000 1.184 91 P CA 0.139 63.223 63.100 -0.026 0.000 0.760 91 P CB 0.517 32.201 31.700 -0.027 0.000 0.884 92 S N -0.161 115.525 115.700 -0.025 0.000 2.423 92 S HA 0.044 4.503 4.470 -0.019 0.000 0.302 92 S C -0.270 174.319 174.600 -0.017 0.000 1.143 92 S CA 0.210 58.398 58.200 -0.021 0.000 1.080 92 S CB -0.208 62.979 63.200 -0.022 0.000 1.081 92 S HN -0.447 7.741 8.310 -0.029 0.104 0.522 93 S N 5.053 120.745 115.700 -0.014 0.000 2.611 93 S HA 0.196 4.659 4.470 -0.012 0.000 0.268 93 S C -1.108 173.486 174.600 -0.010 0.000 1.156 93 S CA 0.424 58.617 58.200 -0.012 0.000 0.817 93 S CB 1.269 64.462 63.200 -0.013 0.000 1.122 93 S HN 0.166 8.467 8.310 -0.014 0.000 0.466 94 G N 0.000 108.795 108.800 -0.009 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 94 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 94 G HN 0.000 8.285 8.290 -0.009 0.000 0.925