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 1g6e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MINRTDcNEN SYLEIHNNEG RDTLcFANAG TMPVAIYGVN WVESGNNVVT DATA SEQUENCE LQFQRNLSDP RLETITLQKW GSWNPGHIHE ILSIRIY 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N -0.755 119.825 120.570 0.017 0.000 2.412 2 I HA 0.170 4.373 4.170 0.056 0.000 0.296 2 I C -2.168 174.012 176.117 0.105 0.000 0.987 2 I CA -0.992 60.342 61.300 0.057 0.000 1.180 2 I CB 1.912 39.924 38.000 0.020 0.000 1.340 2 I HN -0.595 7.620 8.210 0.009 0.000 0.455 3 N N 7.979 126.764 118.700 0.140 0.000 2.329 3 N HA 0.235 5.049 4.740 0.123 0.000 0.282 3 N C -1.717 173.840 175.510 0.079 0.000 1.198 3 N CA -0.899 52.215 53.050 0.106 0.000 0.790 3 N CB 3.260 41.764 38.487 0.029 0.000 1.579 3 N HN 0.264 8.727 8.380 0.139 0.000 0.475 4 R N 2.216 122.709 120.500 -0.012 0.000 2.343 4 R HA -0.021 3.976 4.340 -0.573 0.000 0.326 4 R C -0.927 175.254 176.300 -0.198 0.000 1.055 4 R CA 0.843 56.799 56.100 -0.240 0.000 0.961 4 R CB -0.095 30.101 30.300 -0.175 0.000 0.978 4 R HN 0.313 8.602 8.270 0.032 0.000 0.443 5 T N 5.025 119.427 114.554 -0.253 0.000 2.918 5 T HA 0.131 4.413 4.350 -0.114 0.000 0.286 5 T C -1.271 173.343 174.700 -0.143 0.000 1.026 5 T CA -1.625 60.380 62.100 -0.160 0.000 1.031 5 T CB 3.343 72.118 68.868 -0.155 0.000 1.046 5 T HN 0.886 8.790 8.240 -0.385 0.105 0.479 6 D N 5.731 126.084 120.400 -0.078 0.000 2.538 6 D HA 0.008 4.607 4.640 -0.068 0.000 0.234 6 D C -0.932 175.363 176.300 -0.008 0.000 1.191 6 D CA -0.456 53.514 54.000 -0.050 0.000 0.828 6 D CB -0.819 39.961 40.800 -0.034 0.000 0.981 6 D HN 0.292 8.626 8.370 -0.061 0.000 0.490 7 c N -2.878 115.728 118.600 0.010 0.000 2.026 7 c HA -0.246 4.424 4.570 0.168 0.000 0.226 7 c C 0.515 174.665 174.090 0.100 0.000 0.989 7 c CA -0.728 55.660 56.329 0.098 0.000 3.031 7 c CB -2.774 39.795 42.510 0.098 0.000 1.759 7 c HN 0.271 8.367 8.230 -0.035 0.113 0.289 8 N N 0.094 118.874 118.700 0.134 0.000 2.270 8 N HA -0.116 4.666 4.740 0.070 0.000 0.198 8 N C -0.078 175.509 175.510 0.129 0.000 1.117 8 N CA 0.229 53.343 53.050 0.107 0.000 0.845 8 N CB 0.732 39.272 38.487 0.088 0.000 0.980 8 N HN 0.309 8.792 8.380 0.172 0.000 0.486 9 E N -1.859 118.441 120.200 0.166 0.000 2.368 9 E HA 0.142 4.535 4.350 0.072 0.000 0.257 9 E C -1.698 174.944 176.600 0.070 0.000 1.022 9 E CA -0.905 55.552 56.400 0.096 0.000 0.886 9 E CB 1.922 31.659 29.700 0.062 0.000 1.740 9 E HN -0.320 8.093 8.360 0.220 0.080 0.456 10 N N 1.144 119.857 118.700 0.022 0.000 2.844 10 N HA 0.287 5.091 4.740 0.106 0.000 0.268 10 N C -1.510 174.059 175.510 0.098 0.000 1.574 10 N CA -0.255 52.848 53.050 0.088 0.000 0.838 10 N CB 0.741 39.297 38.487 0.115 0.000 1.177 10 N HN 0.111 8.487 8.380 -0.006 0.000 0.495 11 S N -0.721 114.875 115.700 -0.173 0.000 2.600 11 S HA -0.003 4.277 4.470 -0.316 0.000 0.167 11 S C -1.792 172.419 174.600 -0.649 0.000 0.832 11 S CA 0.482 58.428 58.200 -0.424 0.000 0.927 11 S CB 0.362 63.266 63.200 -0.493 0.000 1.678 11 S HN -0.247 7.943 8.310 -0.199 0.000 0.554 12 Y N -3.173 117.135 120.300 0.014 0.000 2.728 12 Y HA 0.243 4.923 4.550 -0.003 -0.131 0.330 12 Y C -0.803 175.144 175.900 0.079 0.000 1.234 12 Y CA -1.506 56.613 58.100 0.032 0.000 1.070 12 Y CB 2.436 40.929 38.460 0.054 0.000 1.300 12 Y HN -0.505 7.806 8.280 0.051 0.000 0.467 13 L N 1.290 122.705 121.223 0.319 0.000 2.292 13 L HA 0.442 5.046 4.340 0.240 -0.120 0.284 13 L C -1.467 175.578 176.870 0.291 0.000 1.065 13 L CA -0.894 54.108 54.840 0.270 0.000 0.806 13 L CB 1.617 43.822 42.059 0.244 0.000 1.175 13 L HN 0.218 8.657 8.230 0.349 0.000 0.431 14 E N 5.513 125.888 120.200 0.292 0.000 2.265 14 E HA 0.538 5.249 4.350 0.208 -0.236 0.262 14 E C -0.894 175.910 176.600 0.338 0.000 0.889 14 E CA -1.563 54.996 56.400 0.265 0.000 0.789 14 E CB 2.787 32.618 29.700 0.219 0.000 1.221 14 E HN -0.225 8.280 8.360 0.308 0.040 0.414 15 I N 4.672 125.417 120.570 0.292 0.000 2.339 15 I HA 0.334 4.808 4.170 0.269 -0.143 0.290 15 I C -0.966 175.269 176.117 0.196 0.000 0.994 15 I CA -0.795 60.652 61.300 0.246 0.000 1.191 15 I CB 1.692 39.824 38.000 0.220 0.000 1.343 15 I HN 0.411 8.774 8.210 0.255 0.000 0.458 16 H N 6.034 125.170 119.070 0.109 0.000 2.718 16 H HA 0.682 5.447 4.556 0.028 -0.193 0.295 16 H C -0.799 174.530 175.328 0.002 0.000 1.051 16 H CA -2.689 53.386 56.048 0.044 0.000 1.260 16 H CB -0.050 29.730 29.762 0.031 0.000 1.403 16 H HN 0.523 8.731 8.280 -0.121 0.000 0.488 17 N N 3.251 121.909 118.700 -0.069 0.000 2.643 17 N HA 0.361 5.188 4.740 -0.248 -0.236 0.305 17 N C 0.302 175.756 175.510 -0.093 0.000 1.283 17 N CA -2.589 50.368 53.050 -0.156 0.000 0.946 17 N CB 2.199 40.588 38.487 -0.162 0.000 1.149 17 N HN -0.467 7.912 8.380 -0.001 0.000 0.600 18 N N -2.979 115.621 118.700 -0.168 0.000 2.741 18 N HA -0.369 4.288 4.740 -0.138 0.000 0.250 18 N C -1.353 174.144 175.510 -0.023 0.000 1.115 18 N CA 1.578 54.571 53.050 -0.095 0.000 0.724 18 N CB -0.955 37.511 38.487 -0.036 0.000 1.090 18 N HN 0.314 8.410 8.380 -0.308 0.100 0.558 19 E N -5.962 114.227 120.200 -0.018 0.000 2.266 19 E HA -0.397 4.024 4.350 0.054 -0.038 0.209 19 E C -0.736 175.907 176.600 0.072 0.000 1.286 19 E CA 1.013 57.439 56.400 0.042 0.000 0.677 19 E CB -2.223 27.505 29.700 0.046 0.000 1.173 19 E HN 0.261 8.918 8.360 -0.080 -0.344 0.384 20 G N -3.223 105.671 108.800 0.156 0.000 2.356 20 G HA2 -0.412 3.700 3.960 0.252 0.000 0.296 20 G HA3 -0.412 3.596 3.960 0.079 0.000 0.296 20 G C -0.645 174.288 174.900 0.055 0.000 1.022 20 G CA 1.157 46.344 45.100 0.146 0.000 0.961 20 G HN -0.008 8.545 8.290 0.198 -0.144 0.510 21 R N -0.937 119.592 120.500 0.048 0.000 2.087 21 R HA -0.017 4.332 4.340 0.015 0.000 0.213 21 R C -0.561 175.752 176.300 0.023 0.000 1.137 21 R CA 1.506 57.620 56.100 0.023 0.000 1.022 21 R CB 1.645 31.954 30.300 0.015 0.000 0.920 21 R HN -0.049 8.247 8.270 0.053 0.006 0.451 22 D N 0.148 120.567 120.400 0.032 0.000 2.549 22 D HA 0.327 4.977 4.640 0.018 0.000 0.251 22 D C -1.761 174.568 176.300 0.049 0.000 1.153 22 D CA -0.667 53.350 54.000 0.028 0.000 0.861 22 D CB 2.365 43.178 40.800 0.022 0.000 1.207 22 D HN -0.527 7.863 8.370 0.034 0.000 0.543 23 T N 3.378 117.958 114.554 0.042 0.000 2.902 23 T HA 0.569 5.205 4.350 0.119 -0.215 0.283 23 T C -0.613 174.083 174.700 -0.007 0.000 1.009 23 T CA -0.662 61.475 62.100 0.063 0.000 1.051 23 T CB 1.638 70.542 68.868 0.059 0.000 0.999 23 T HN 0.229 8.481 8.240 0.020 0.000 0.474 24 L N 4.291 125.499 121.223 -0.025 0.000 2.406 24 L HA 0.340 4.519 4.340 -0.269 0.000 0.270 24 L C -1.330 175.339 176.870 -0.335 0.000 0.982 24 L CA -0.651 54.048 54.840 -0.236 0.000 0.843 24 L CB 2.131 44.062 42.059 -0.214 0.000 1.225 24 L HN 0.355 8.520 8.230 0.061 0.102 0.412 25 c N 3.002 121.384 118.600 -0.363 0.000 2.265 25 c HA 0.733 5.486 4.570 -0.045 -0.210 0.332 25 c C -0.348 173.494 174.090 -0.414 0.000 1.248 25 c CA -1.272 54.925 56.329 -0.220 0.000 1.727 25 c CB -0.999 41.468 42.510 -0.072 0.000 2.348 25 c HN 0.351 8.384 8.230 -0.327 0.000 0.519 26 F N 3.383 123.334 119.950 0.002 0.000 2.470 26 F HA 0.755 5.398 4.527 -0.074 -0.160 0.329 26 F C -0.781 174.919 175.800 -0.167 0.000 1.072 26 F CA -1.426 56.540 58.000 -0.057 0.000 0.989 26 F CB 3.911 42.904 39.000 -0.012 0.000 1.193 26 F HN 0.639 9.053 8.300 0.189 0.000 0.481 27 A N -0.365 122.419 122.820 -0.059 0.000 2.552 27 A HA 0.416 4.512 4.320 -0.373 0.000 0.288 27 A C -2.638 174.872 177.584 -0.122 0.000 1.193 27 A CA -1.321 50.507 52.037 -0.348 0.000 0.713 27 A CB 3.382 21.905 19.000 -0.796 0.000 1.305 27 A HN 0.198 8.383 8.150 0.058 0.000 0.424 28 N N -1.621 117.018 118.700 -0.102 0.000 4.433 28 N HA -0.358 4.389 4.740 0.011 0.000 0.336 28 N C -0.387 175.133 175.510 0.017 0.000 1.936 28 N CA 0.611 53.651 53.050 -0.016 0.000 2.986 28 N CB 0.321 38.793 38.487 -0.024 0.000 0.351 28 N HN 0.283 8.572 8.380 -0.150 0.000 0.817 29 A N 0.314 123.150 122.820 0.027 0.000 2.225 29 A HA -0.183 4.169 4.320 0.054 0.000 0.215 29 A C 0.088 177.670 177.584 -0.003 0.000 1.164 29 A CA 0.376 52.429 52.037 0.027 0.000 0.710 29 A CB 0.560 19.574 19.000 0.022 0.000 0.780 29 A HN 0.356 8.522 8.150 0.027 0.000 0.473 30 G N -3.722 105.073 108.800 -0.008 0.000 2.707 30 G HA2 -0.276 3.668 3.960 -0.028 0.000 0.231 30 G HA3 -0.276 3.790 3.960 -0.013 -0.114 0.231 30 G C -1.829 173.046 174.900 -0.042 0.000 1.246 30 G CA 0.230 45.317 45.100 -0.022 0.000 0.852 30 G HN -0.133 8.070 8.290 -0.001 0.087 0.584 31 T N 2.150 116.669 114.554 -0.057 0.000 3.031 31 T HA 0.286 4.701 4.350 -0.101 -0.126 0.305 31 T C -1.035 173.618 174.700 -0.079 0.000 0.985 31 T CA -0.207 61.844 62.100 -0.081 0.000 1.008 31 T CB 2.521 71.337 68.868 -0.086 0.000 1.005 31 T HN -0.019 8.192 8.240 -0.048 0.000 0.444 32 M N 3.420 122.957 119.600 -0.104 0.000 2.575 32 M HA 0.641 5.085 4.480 -0.060 0.000 0.284 32 M C -2.974 173.265 176.300 -0.103 0.000 1.253 32 M CA -2.896 52.355 55.300 -0.081 0.000 0.861 32 M CB 2.557 35.127 32.600 -0.050 0.000 1.733 32 M HN 0.422 8.620 8.290 -0.152 0.000 0.462 33 P HA 0.096 4.475 4.420 -0.068 0.000 0.276 33 P C -1.638 175.632 177.300 -0.051 0.000 1.243 33 P CA -0.270 62.797 63.100 -0.056 0.000 0.768 33 P CB 0.009 31.693 31.700 -0.027 0.000 0.856 34 V N -0.889 118.984 119.914 -0.069 0.000 3.102 34 V HA 0.347 4.474 4.120 0.012 0.000 0.312 34 V C -2.186 173.886 176.094 -0.036 0.000 1.135 34 V CA -3.737 58.540 62.300 -0.038 0.000 1.022 34 V CB 4.090 35.849 31.823 -0.106 0.000 1.056 34 V HN -0.732 7.323 8.190 -0.081 0.086 0.436 35 A N 1.628 124.444 122.820 -0.007 0.000 2.340 35 A HA 0.642 5.388 4.320 -0.233 -0.566 0.297 35 A C -1.405 176.109 177.584 -0.117 0.000 1.195 35 A CA -1.567 50.408 52.037 -0.103 0.000 0.769 35 A CB 1.760 20.797 19.000 0.062 0.000 1.163 35 A HN 0.024 8.208 8.150 0.056 0.000 0.472 36 I N 2.962 123.348 120.570 -0.307 0.000 2.468 36 I HA 0.096 4.257 4.170 -0.016 0.000 0.284 36 I C -2.273 173.620 176.117 -0.373 0.000 1.038 36 I CA -0.464 60.727 61.300 -0.181 0.000 1.083 36 I CB 2.504 40.472 38.000 -0.053 0.000 1.223 36 I HN 0.148 8.125 8.210 -0.409 -0.013 0.443 37 Y N 4.903 125.125 120.300 -0.130 0.000 2.342 37 Y HA -0.040 4.495 4.550 -0.175 -0.090 0.334 37 Y C 0.613 176.362 175.900 -0.253 0.000 1.067 37 Y CA -1.058 56.940 58.100 -0.170 0.000 1.128 37 Y CB 1.104 39.477 38.460 -0.145 0.000 1.200 37 Y HN -0.085 8.352 8.280 0.262 0.000 0.464 38 G N 4.151 112.820 108.800 -0.218 0.000 2.470 38 G HA2 -0.376 2.797 3.960 -1.104 0.000 0.286 38 G HA3 -0.376 2.788 3.960 -1.327 0.000 0.286 38 G C -1.593 173.010 174.900 -0.494 0.000 1.115 38 G CA 0.079 44.646 45.100 -0.888 0.000 1.122 38 G HN 1.506 9.565 8.290 0.004 0.234 0.522 39 V N -0.577 119.111 119.914 -0.377 0.000 2.455 39 V HA -0.242 3.637 4.120 -0.402 0.000 0.273 39 V C -1.074 174.711 176.094 -0.516 0.000 1.045 39 V CA 0.406 62.418 62.300 -0.480 0.000 0.976 39 V CB -1.124 30.289 31.823 -0.683 0.000 0.993 39 V HN -0.281 7.729 8.190 -0.289 0.006 0.475 40 N N 7.672 126.093 118.700 -0.465 0.000 2.499 40 N HA 0.056 4.640 4.740 -0.259 0.000 0.182 40 N C -1.098 174.227 175.510 -0.309 0.000 1.034 40 N CA 2.624 55.480 53.050 -0.324 0.000 0.882 40 N CB 2.002 40.397 38.487 -0.154 0.000 1.125 40 N HN 0.009 8.093 8.380 -0.493 0.000 0.436 41 W N -2.177 118.634 121.300 -0.814 0.000 3.275 41 W HA 0.860 5.730 4.660 -0.338 -0.413 0.306 41 W C -3.127 173.198 176.519 -0.324 0.000 1.259 41 W CA -0.312 56.770 57.345 -0.438 0.000 1.194 41 W CB 3.186 32.737 29.460 0.150 0.000 1.375 41 W HN -0.640 7.002 8.180 -0.898 0.000 0.564 42 V N 3.127 123.111 119.914 0.116 0.000 2.876 42 V HA 0.615 5.191 4.120 0.458 -0.181 0.312 42 V C -1.224 175.117 176.094 0.411 0.000 1.085 42 V CA -2.460 60.052 62.300 0.353 0.000 0.945 42 V CB 4.274 36.288 31.823 0.318 0.000 1.017 42 V HN 0.805 8.637 8.190 -0.525 0.043 0.428 43 E N 4.796 125.287 120.200 0.484 0.000 2.227 43 E HA 0.488 5.170 4.350 0.554 0.000 0.268 43 E C -1.065 175.696 176.600 0.268 0.000 0.990 43 E CA -1.494 55.173 56.400 0.446 0.000 0.856 43 E CB 2.636 32.583 29.700 0.412 0.000 1.159 43 E HN 0.939 9.477 8.360 0.442 0.087 0.401 44 S N 1.017 116.847 115.700 0.217 0.000 2.479 44 S HA 0.230 4.763 4.470 0.105 0.000 0.169 44 S C -0.657 173.950 174.600 0.012 0.000 1.181 44 S CA -0.650 57.610 58.200 0.100 0.000 1.169 44 S CB 0.887 64.113 63.200 0.042 0.000 1.384 44 S HN 0.203 8.678 8.310 0.276 0.000 0.412 45 G N 2.321 111.092 108.800 -0.048 0.000 2.492 45 G HA2 -0.315 3.552 3.960 -0.155 0.000 0.308 45 G HA3 -0.315 3.329 3.960 -0.417 0.066 0.308 45 G C -0.594 173.782 174.900 -0.874 0.000 1.323 45 G CA -0.326 44.536 45.100 -0.395 0.000 1.132 45 G HN -0.187 7.993 8.290 0.048 0.139 0.630 46 N N 1.203 118.899 118.700 -1.674 0.000 3.117 46 N HA -0.213 3.731 4.740 -1.327 0.000 0.323 46 N C -1.558 173.611 175.510 -0.567 0.000 1.245 46 N CA 0.409 52.678 53.050 -1.303 0.000 1.191 46 N CB -1.444 36.352 38.487 -1.152 0.000 1.451 46 N HN 0.385 7.474 8.380 -2.152 0.000 0.555 47 N N -0.874 117.591 118.700 -0.392 0.000 2.367 47 N HA 0.050 4.690 4.740 -0.167 0.000 0.278 47 N C -2.226 173.194 175.510 -0.150 0.000 1.117 47 N CA -0.908 52.027 53.050 -0.192 0.000 0.867 47 N CB 2.811 41.245 38.487 -0.089 0.000 1.649 47 N HN 0.403 8.442 8.380 -0.419 0.090 0.479 48 V N 1.551 121.383 119.914 -0.137 0.000 2.385 48 V HA 0.309 4.566 4.120 -0.208 -0.262 0.269 48 V C -1.020 174.967 176.094 -0.178 0.000 1.043 48 V CA -0.349 61.823 62.300 -0.214 0.000 0.906 48 V CB 0.591 32.221 31.823 -0.322 0.000 0.995 48 V HN 0.297 8.423 8.190 -0.107 0.000 0.467 49 V N 8.156 127.982 119.914 -0.147 0.000 2.760 49 V HA 0.306 4.495 4.120 0.116 0.000 0.309 49 V C -1.578 174.482 176.094 -0.057 0.000 1.077 49 V CA -1.320 60.969 62.300 -0.019 0.000 0.910 49 V CB 4.058 35.900 31.823 0.032 0.000 1.008 49 V HN 0.040 8.133 8.190 -0.161 0.000 0.424 50 T N 7.971 122.566 114.554 0.068 0.000 2.837 50 T HA 0.375 4.835 4.350 -0.063 -0.148 0.285 50 T C -1.500 173.195 174.700 -0.008 0.000 0.984 50 T CA 0.508 62.628 62.100 0.033 0.000 1.049 50 T CB 1.127 70.114 68.868 0.197 0.000 0.947 50 T HN 0.509 8.887 8.240 0.231 0.000 0.472 51 L N 5.480 126.672 121.223 -0.052 0.000 2.313 51 L HA 0.281 4.610 4.340 -0.018 0.000 0.283 51 L C -1.925 174.964 176.870 0.032 0.000 1.013 51 L CA -0.815 54.017 54.840 -0.014 0.000 0.816 51 L CB 1.731 43.764 42.059 -0.044 0.000 1.236 51 L HN 0.993 9.055 8.230 -0.097 0.109 0.419 52 Q N 3.164 122.985 119.800 0.035 0.000 2.394 52 Q HA 0.540 4.942 4.340 -0.125 -0.138 0.259 52 Q C -0.944 175.103 176.000 0.078 0.000 1.021 52 Q CA -1.155 54.634 55.803 -0.023 0.000 0.805 52 Q CB 1.452 30.155 28.738 -0.059 0.000 1.226 52 Q HN 0.072 8.350 8.270 0.012 0.000 0.476 53 F N 0.990 120.912 119.950 -0.048 0.000 2.613 53 F HA 0.460 5.060 4.527 -0.048 -0.101 0.314 53 F C -2.971 172.846 175.800 0.029 0.000 1.075 53 F CA -2.194 55.802 58.000 -0.008 0.000 0.945 53 F CB 2.784 41.829 39.000 0.074 0.000 1.310 53 F HN 0.179 8.176 8.300 -0.505 0.000 0.467 54 Q N 1.188 121.080 119.800 0.154 0.000 2.368 54 Q HA 0.396 4.842 4.340 -0.046 -0.134 0.256 54 Q C 0.310 176.485 176.000 0.292 0.000 0.980 54 Q CA -1.515 54.358 55.803 0.117 0.000 0.887 54 Q CB 2.023 30.855 28.738 0.157 0.000 1.221 54 Q HN -0.121 8.277 8.270 0.213 0.000 0.458 55 R N 6.591 127.209 120.500 0.196 0.000 2.097 55 R HA -0.403 4.218 4.340 0.468 0.000 0.236 55 R C -0.239 176.194 176.300 0.221 0.000 1.135 55 R CA 3.633 59.905 56.100 0.286 0.000 0.934 55 R CB 0.382 30.789 30.300 0.178 0.000 0.846 55 R HN 0.007 8.283 8.270 0.010 0.000 0.431 56 N N -3.410 115.357 118.700 0.112 0.000 2.361 56 N HA 0.137 4.871 4.740 -0.009 0.000 0.302 56 N C -0.425 175.055 175.510 -0.050 0.000 1.074 56 N CA -0.977 52.081 53.050 0.014 0.000 0.850 56 N CB 2.364 40.853 38.487 0.004 0.000 1.228 56 N HN -0.731 7.700 8.380 0.086 0.000 0.491 57 L N 2.776 123.834 121.223 -0.276 0.000 2.071 57 L HA -0.047 4.256 4.340 -0.062 0.000 0.201 57 L C 1.191 178.013 176.870 -0.080 0.000 1.076 57 L CA 2.429 57.114 54.840 -0.258 0.000 0.755 57 L CB 0.141 41.833 42.059 -0.611 0.000 0.915 57 L HN 0.277 8.291 8.230 -0.360 0.000 0.445 58 S N -1.478 114.170 115.700 -0.086 0.000 2.372 58 S HA -0.191 4.265 4.470 -0.023 0.000 0.227 58 S C 0.008 174.598 174.600 -0.017 0.000 1.044 58 S CA 2.347 60.526 58.200 -0.036 0.000 1.050 58 S CB -0.349 62.830 63.200 -0.034 0.000 0.901 58 S HN -0.297 7.935 8.310 -0.130 0.000 0.447 59 D N -0.980 119.409 120.400 -0.017 0.000 2.163 59 D HA 0.211 4.849 4.640 -0.003 0.000 0.248 59 D C -1.543 174.758 176.300 0.002 0.000 1.035 59 D CA -2.551 51.445 54.000 -0.006 0.000 0.872 59 D CB 1.499 42.295 40.800 -0.005 0.000 1.183 59 D HN -0.143 8.210 8.370 -0.029 -0.000 0.445 60 P HA 0.060 4.489 4.420 0.014 0.000 0.249 60 P C -1.313 175.982 177.300 -0.009 0.000 1.686 60 P CA -0.013 63.089 63.100 0.003 0.000 0.873 60 P CB -1.543 30.156 31.700 -0.001 0.000 1.828 61 R N 1.286 121.784 120.500 -0.005 0.000 2.853 61 R HA -0.049 4.275 4.340 -0.026 0.000 0.238 61 R C -1.599 174.670 176.300 -0.052 0.000 1.538 61 R CA -0.166 55.923 56.100 -0.018 0.000 1.166 61 R CB -1.257 29.045 30.300 0.003 0.000 1.201 61 R HN 0.338 8.498 8.270 0.006 0.114 0.606 62 L N 3.406 124.581 121.223 -0.081 0.000 2.380 62 L HA -0.071 4.174 4.340 -0.157 0.000 0.273 62 L C -0.050 176.682 176.870 -0.230 0.000 1.138 62 L CA 0.395 55.148 54.840 -0.145 0.000 0.832 62 L CB 0.316 42.308 42.059 -0.111 0.000 1.124 62 L HN -0.181 7.988 8.230 -0.062 0.024 0.454 63 E N 4.089 124.028 120.200 -0.435 0.000 2.292 63 E HA 0.383 4.536 4.350 -0.329 0.000 0.272 63 E C -1.515 174.697 176.600 -0.647 0.000 0.881 63 E CA -1.927 54.141 56.400 -0.553 0.000 0.754 63 E CB 3.863 33.126 29.700 -0.727 0.000 1.201 63 E HN 0.177 8.226 8.360 -0.518 0.000 0.425 64 T N -0.518 113.807 114.554 -0.381 0.000 2.829 64 T HA 0.667 5.005 4.350 -0.293 -0.165 0.280 64 T C -0.903 173.660 174.700 -0.229 0.000 0.999 64 T CA -1.830 60.106 62.100 -0.273 0.000 0.983 64 T CB 1.657 70.427 68.868 -0.164 0.000 0.968 64 T HN 0.198 8.269 8.240 -0.283 0.000 0.446 65 I N 3.977 124.420 120.570 -0.211 0.000 2.534 65 I HA 0.338 4.366 4.170 -0.237 0.000 0.288 65 I C -2.263 173.712 176.117 -0.238 0.000 1.077 65 I CA -0.672 60.465 61.300 -0.272 0.000 1.051 65 I CB 3.079 40.770 38.000 -0.515 0.000 1.234 65 I HN 0.299 8.403 8.210 -0.176 0.000 0.425 66 T N 10.316 124.743 114.554 -0.211 0.000 2.749 66 T HA 0.255 4.623 4.350 -0.195 -0.135 0.287 66 T C -0.921 173.658 174.700 -0.202 0.000 0.970 66 T CA -0.280 61.698 62.100 -0.204 0.000 0.980 66 T CB 0.863 69.608 68.868 -0.205 0.000 0.924 66 T HN 0.265 8.387 8.240 -0.198 0.000 0.456 67 L N 8.230 129.342 121.223 -0.184 0.000 2.275 67 L HA 0.229 4.487 4.340 -0.137 0.000 0.288 67 L C -0.662 176.127 176.870 -0.135 0.000 1.046 67 L CA -0.467 54.290 54.840 -0.139 0.000 0.805 67 L CB 0.246 42.251 42.059 -0.090 0.000 1.193 67 L HN 0.592 8.714 8.230 -0.179 0.000 0.426 68 Q N 3.180 122.917 119.800 -0.104 0.000 2.272 68 Q HA -0.019 4.237 4.340 -0.139 0.000 0.192 68 Q C -0.558 175.385 176.000 -0.096 0.000 1.059 68 Q CA -2.035 53.708 55.803 -0.100 0.000 1.084 68 Q CB 0.957 29.659 28.738 -0.060 0.000 1.139 68 Q HN 0.345 8.565 8.270 -0.084 0.000 0.593 69 K N -0.663 119.664 120.400 -0.122 0.000 2.472 69 K HA -0.372 3.992 4.320 -0.414 -0.293 0.280 69 K C -0.220 176.330 176.600 -0.084 0.000 1.028 69 K CA 1.431 57.556 56.287 -0.270 0.000 1.045 69 K CB -0.673 31.676 32.500 -0.252 0.000 0.902 69 K HN 0.241 8.433 8.250 -0.098 0.000 0.478 70 W N -2.902 118.414 121.300 0.026 0.000 4.141 70 W HA -0.430 4.280 4.660 0.066 -0.010 0.336 70 W C -0.331 176.229 176.519 0.068 0.000 1.258 70 W CA 0.283 57.659 57.345 0.052 0.000 0.747 70 W CB -2.265 27.220 29.460 0.041 0.000 2.338 70 W HN 0.811 8.519 8.180 -0.556 0.138 1.410 71 G N -3.553 105.347 108.800 0.166 0.000 2.448 71 G HA2 0.184 4.214 3.960 0.116 0.000 0.285 71 G HA3 0.184 4.218 3.960 0.029 -0.056 0.285 71 G C -1.982 172.984 174.900 0.109 0.000 1.176 71 G CA -0.768 44.393 45.100 0.101 0.000 0.852 71 G HN -0.171 8.136 8.290 0.066 0.023 0.530 72 S N 0.253 115.948 115.700 -0.009 0.000 2.595 72 S HA 0.594 5.190 4.470 -0.006 -0.129 0.281 72 S C -1.392 172.899 174.600 -0.515 0.000 1.117 72 S CA -1.123 56.943 58.200 -0.222 0.000 0.873 72 S CB 3.574 66.703 63.200 -0.118 0.000 1.108 72 S HN -0.090 8.190 8.310 -0.051 0.000 0.477 73 W N 2.506 123.203 121.300 -1.005 0.000 2.739 73 W HA 0.170 4.485 4.660 -0.576 0.000 0.331 73 W C -2.566 173.476 176.519 -0.796 0.000 1.049 73 W CA -0.921 55.996 57.345 -0.715 0.000 1.234 73 W CB 2.897 32.127 29.460 -0.383 0.000 1.404 73 W HN 1.026 8.643 8.180 -0.850 0.053 0.477 74 N N 6.093 124.443 118.700 -0.583 0.000 2.726 74 N HA 0.537 5.304 4.740 -0.304 -0.209 0.253 74 N C -2.023 173.261 175.510 -0.376 0.000 1.530 74 N CA -2.509 50.325 53.050 -0.361 0.000 0.772 74 N CB -0.455 38.048 38.487 0.028 0.000 1.220 74 N HN 0.262 8.475 8.380 -0.279 0.000 0.508 75 P HA 0.156 4.439 4.420 -0.228 0.000 0.200 75 P C -0.471 176.682 177.300 -0.245 0.000 1.186 75 P CA 0.764 63.572 63.100 -0.486 0.000 0.896 75 P CB 0.919 32.114 31.700 -0.842 0.000 0.729 76 G N -0.242 108.407 108.800 -0.251 0.000 3.541 76 G HA2 -0.165 3.757 3.960 -0.063 0.000 0.236 76 G HA3 -0.165 3.769 3.960 -0.044 0.000 0.236 76 G C -1.614 173.294 174.900 0.014 0.000 3.926 76 G CA 0.257 45.307 45.100 -0.084 0.000 0.465 76 G HN -0.588 7.462 8.290 -0.401 0.000 0.274 77 H N 0.343 119.303 119.070 -0.184 0.000 3.542 77 H HA -0.399 4.119 4.556 -0.138 -0.045 0.325 77 H C -1.748 173.516 175.328 -0.107 0.000 0.928 77 H CA 0.919 56.893 56.048 -0.123 0.000 0.989 77 H CB -0.220 29.514 29.762 -0.046 0.000 1.497 77 H HN 0.088 8.200 8.280 -0.151 0.077 0.349 78 I N 0.732 121.273 120.570 -0.049 0.000 2.577 78 I HA 0.026 4.274 4.170 0.130 0.000 0.300 78 I C 0.483 176.723 176.117 0.205 0.000 0.990 78 I CA -1.290 60.031 61.300 0.035 0.000 1.283 78 I CB 0.695 38.559 38.000 -0.226 0.000 1.411 78 I HN -0.114 8.102 8.210 -0.269 -0.167 0.515 79 H N 7.293 126.494 119.070 0.218 0.000 2.340 79 H HA -0.294 4.490 4.556 0.379 0.000 0.294 79 H C -1.032 174.470 175.328 0.289 0.000 1.056 79 H CA 2.755 58.984 56.048 0.303 0.000 1.185 79 H CB 0.668 30.585 29.762 0.258 0.000 1.379 79 H HN 0.775 9.292 8.280 0.395 0.000 0.540 80 E N -4.235 115.539 120.200 -0.710 0.000 2.380 80 E HA 0.067 3.781 4.350 -1.329 -0.161 0.281 80 E C -2.184 173.958 176.600 -0.763 0.000 0.999 80 E CA -1.553 53.834 56.400 -1.689 0.000 0.800 80 E CB 2.424 29.067 29.700 -5.094 0.000 1.228 80 E HN -0.615 7.594 8.360 -0.252 0.000 0.436 81 I N 2.376 122.602 120.570 -0.573 0.000 2.474 81 I HA 0.001 4.189 4.170 0.030 0.000 0.287 81 I C 0.270 176.286 176.117 -0.169 0.000 1.048 81 I CA 0.116 61.311 61.300 -0.175 0.000 1.383 81 I CB -0.649 37.299 38.000 -0.086 0.000 1.412 81 I HN 0.518 8.274 8.210 -0.694 0.038 0.531 82 L N 8.037 129.236 121.223 -0.040 0.000 2.115 82 L HA -0.026 4.282 4.340 -0.052 0.000 0.200 82 L C 0.648 177.492 176.870 -0.042 0.000 1.094 82 L CA 2.191 57.008 54.840 -0.038 0.000 0.769 82 L CB 0.482 42.532 42.059 -0.014 0.000 0.931 82 L HN 0.313 8.575 8.230 0.053 0.000 0.455 83 S N -5.814 109.860 115.700 -0.044 0.000 2.671 83 S HA 0.221 4.682 4.470 -0.088 -0.044 0.277 83 S C -2.272 172.264 174.600 -0.107 0.000 1.165 83 S CA -1.263 56.891 58.200 -0.077 0.000 0.822 83 S CB 3.234 66.395 63.200 -0.065 0.000 1.150 83 S HN -0.159 8.027 8.310 -0.024 0.109 0.479 84 I N 0.772 121.239 120.570 -0.172 0.000 2.499 84 I HA 0.207 4.288 4.170 -0.149 0.000 0.288 84 I C -2.675 173.346 176.117 -0.160 0.000 1.048 84 I CA -0.584 60.585 61.300 -0.217 0.000 1.062 84 I CB 4.172 41.884 38.000 -0.481 0.000 1.238 84 I HN 0.952 8.932 8.210 -0.172 0.127 0.426 85 R N 6.918 127.365 120.500 -0.088 0.000 2.534 85 R HA 0.486 4.778 4.340 -0.079 0.000 0.301 85 R C -2.198 174.121 176.300 0.032 0.000 0.961 85 R CA -1.803 54.268 56.100 -0.049 0.000 0.871 85 R CB 3.336 33.612 30.300 -0.040 0.000 1.170 85 R HN 0.484 8.715 8.270 -0.065 0.000 0.446 86 I N 5.077 125.663 120.570 0.025 0.000 2.474 86 I HA 0.131 4.415 4.170 0.190 0.000 0.294 86 I C -1.551 174.649 176.117 0.138 0.000 1.005 86 I CA -0.942 60.428 61.300 0.116 0.000 1.113 86 I CB 2.482 40.517 38.000 0.057 0.000 1.289 86 I HN 0.501 8.692 8.210 -0.032 0.000 0.436 87 Y N 0.000 120.281 120.300 -0.031 0.000 2.660 87 Y HA 0.000 4.532 4.550 -0.031 0.000 0.201 87 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 87 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 87 Y HN 0.000 8.568 8.280 0.479 0.000 0.758