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 2g0u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNPPTPLLA DYEWSGYLTG IGRAFDDGVK DLNKQLQDAQ ANLTKNPSDP DATA SEQUENCE TALANYQMIM SEYNLYRNAQ SSAVKSMKDI DSSILEHHHH HH 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 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 S N 0.426 116.130 115.700 0.008 0.000 2.474 2 S HA -0.028 4.446 4.470 0.007 0.000 0.235 2 S C -0.374 174.230 174.600 0.007 0.000 0.997 2 S CA 0.420 58.624 58.200 0.007 0.000 0.949 2 S CB -0.147 63.056 63.200 0.005 0.000 0.766 2 S HN 0.014 8.328 8.310 0.007 0.000 0.517 3 N N 3.210 121.915 118.700 0.008 0.000 2.374 3 N HA 0.034 4.778 4.740 0.006 0.000 0.241 3 N C -2.322 173.194 175.510 0.009 0.000 1.262 3 N CA -1.045 52.010 53.050 0.008 0.000 0.880 3 N CB -0.315 38.178 38.487 0.009 0.000 1.105 3 N HN -0.574 7.756 8.380 0.008 0.055 0.438 4 P HA 0.172 4.597 4.420 0.008 0.000 0.267 4 P C -2.114 175.193 177.300 0.011 0.000 1.201 4 P CA -0.799 62.306 63.100 0.009 0.000 0.775 4 P CB -0.426 31.279 31.700 0.008 0.000 0.854 5 P HA 0.091 4.520 4.420 0.014 0.000 0.272 5 P C -1.645 175.663 177.300 0.014 0.000 1.230 5 P CA 0.035 63.142 63.100 0.012 0.000 0.788 5 P CB 0.806 32.512 31.700 0.010 0.000 0.949 6 T N -1.989 112.574 114.554 0.016 0.000 2.883 6 T HA 0.526 4.886 4.350 0.015 0.000 0.301 6 T C -2.403 172.307 174.700 0.017 0.000 1.158 6 T CA -2.850 59.260 62.100 0.017 0.000 1.007 6 T CB 1.080 69.960 68.868 0.020 0.000 1.186 6 T HN -0.097 8.154 8.240 0.017 0.000 0.499 7 P HA 0.031 4.459 4.420 0.013 0.000 0.265 7 P C -1.362 175.947 177.300 0.015 0.000 1.187 7 P CA 0.006 63.116 63.100 0.016 0.000 0.766 7 P CB 0.599 32.310 31.700 0.018 0.000 0.820 8 L N 1.650 122.878 121.223 0.009 0.000 3.521 8 L HA 0.232 4.575 4.340 0.005 0.000 0.323 8 L C 1.012 177.878 176.870 -0.007 0.000 1.268 8 L CA 0.508 55.349 54.840 0.002 0.000 1.064 8 L CB 0.431 42.490 42.059 -0.001 0.000 1.455 8 L HN -0.068 8.167 8.230 0.008 0.000 0.622 9 L N 1.406 122.630 121.223 0.001 0.000 2.265 9 L HA -0.060 4.281 4.340 0.001 0.000 0.215 9 L C 0.241 177.108 176.870 -0.004 0.000 1.117 9 L CA 2.215 57.057 54.840 0.004 0.000 0.782 9 L CB -0.328 41.741 42.059 0.016 0.000 0.914 9 L HN -0.128 8.107 8.230 0.007 0.000 0.441 10 A N -3.976 118.829 122.820 -0.025 0.000 2.543 10 A HA 0.143 4.407 4.320 -0.093 0.000 0.279 10 A C -0.310 177.177 177.584 -0.160 0.000 0.917 10 A CA -0.485 51.502 52.037 -0.084 0.000 1.036 10 A CB 0.236 19.225 19.000 -0.019 0.000 1.227 10 A HN -0.395 7.699 8.150 -0.018 0.045 0.503 11 D N 0.643 120.990 120.400 -0.088 0.000 2.182 11 D HA -0.290 4.325 4.640 -0.041 0.000 0.201 11 D C -0.676 175.602 176.300 -0.037 0.000 0.986 11 D CA 2.084 56.053 54.000 -0.052 0.000 0.847 11 D CB 0.475 41.261 40.800 -0.023 0.000 0.942 11 D HN -0.366 7.970 8.370 -0.057 0.000 0.467 12 Y N -3.309 116.842 120.300 -0.248 0.000 2.480 12 Y HA 0.134 4.455 4.550 -0.382 0.000 0.329 12 Y C -2.219 173.508 175.900 -0.288 0.000 1.127 12 Y CA 0.004 57.929 58.100 -0.290 0.000 1.037 12 Y CB 2.137 40.481 38.460 -0.193 0.000 1.320 12 Y HN -0.704 7.516 8.280 -0.071 0.018 0.446 13 E N 7.197 126.798 120.200 -1.000 0.000 2.586 13 E HA 0.098 4.197 4.350 -0.419 0.000 0.225 13 E C -0.757 175.525 176.600 -0.530 0.000 1.064 13 E CA 0.485 56.522 56.400 -0.604 0.000 1.695 13 E CB 1.267 30.838 29.700 -0.215 0.000 2.917 13 E HN 0.575 8.095 8.360 -1.401 0.000 1.096 14 W N -2.808 118.198 121.300 -0.490 0.000 2.555 14 W HA 0.300 4.821 4.660 -0.232 0.000 0.324 14 W C 0.142 176.550 176.519 -0.185 0.000 0.973 14 W CA -0.394 56.782 57.345 -0.281 0.000 1.481 14 W CB -0.203 29.141 29.460 -0.193 0.000 1.064 14 W HN -0.096 7.387 8.180 -1.162 0.000 0.543 15 S N 3.153 118.602 115.700 -0.418 0.000 2.440 15 S HA -0.309 4.226 4.470 0.108 0.000 0.238 15 S C 1.929 176.623 174.600 0.157 0.000 1.010 15 S CA 2.346 60.514 58.200 -0.053 0.000 0.972 15 S CB -0.638 62.528 63.200 -0.057 0.000 0.774 15 S HN 0.176 7.923 8.310 -0.938 0.000 0.501 16 G N 2.021 110.923 108.800 0.170 0.000 2.475 16 G HA2 -0.224 3.887 3.960 0.251 0.000 0.220 16 G HA3 -0.224 3.884 3.960 0.246 0.000 0.220 16 G C 0.979 176.006 174.900 0.212 0.000 1.125 16 G CA 1.842 47.083 45.100 0.236 0.000 0.755 16 G HN 0.217 8.449 8.290 -0.037 0.035 0.565 17 Y N 3.065 123.428 120.300 0.106 0.000 2.315 17 Y HA -0.326 4.272 4.550 0.079 0.000 0.288 17 Y C 0.452 176.406 175.900 0.090 0.000 1.154 17 Y CA 3.036 61.194 58.100 0.097 0.000 1.229 17 Y CB 0.387 38.914 38.460 0.112 0.000 0.980 17 Y HN -0.183 8.178 8.280 0.352 0.130 0.540 18 L N -7.928 113.395 121.223 0.167 0.000 2.803 18 L HA 0.427 4.758 4.340 -0.015 0.000 0.246 18 L C 1.702 178.625 176.870 0.088 0.000 1.100 18 L CA 1.035 55.929 54.840 0.089 0.000 0.919 18 L CB 0.693 42.846 42.059 0.157 0.000 1.285 18 L HN -0.591 7.649 8.230 0.251 0.140 0.522 19 T N 4.053 118.680 114.554 0.122 0.000 2.867 19 T HA -0.288 4.130 4.350 0.114 0.000 0.268 19 T C 2.225 176.979 174.700 0.089 0.000 1.057 19 T CA 5.621 67.792 62.100 0.117 0.000 1.136 19 T CB -0.586 68.370 68.868 0.147 0.000 0.874 19 T HN 0.511 8.845 8.240 0.157 0.000 0.466 20 G N 0.467 109.310 108.800 0.072 0.000 2.462 20 G HA2 -0.229 3.764 3.960 0.055 0.000 0.220 20 G HA3 -0.229 3.746 3.960 0.026 0.000 0.220 20 G C 0.655 175.570 174.900 0.025 0.000 1.121 20 G CA 2.125 47.251 45.100 0.043 0.000 0.758 20 G HN 0.180 8.521 8.290 0.085 0.000 0.559 21 I N 1.026 121.604 120.570 0.014 0.000 3.445 21 I HA 0.208 4.389 4.170 0.019 0.000 0.288 21 I C 1.664 177.812 176.117 0.052 0.000 1.198 21 I CA -0.391 60.917 61.300 0.013 0.000 1.417 21 I CB 0.298 38.279 38.000 -0.031 0.000 1.205 21 I HN -0.906 7.278 8.210 0.011 0.032 0.448 22 G N 0.881 109.721 108.800 0.066 0.000 2.442 22 G HA2 -0.358 3.664 3.960 0.103 0.000 0.219 22 G HA3 -0.358 3.664 3.960 0.104 0.000 0.219 22 G C 1.112 176.094 174.900 0.137 0.000 1.141 22 G CA 2.002 47.164 45.100 0.104 0.000 0.763 22 G HN 0.374 8.697 8.290 0.055 0.000 0.554 23 R N 1.137 121.705 120.500 0.113 0.000 2.159 23 R HA -0.323 4.087 4.340 0.117 0.000 0.237 23 R C 1.886 178.250 176.300 0.106 0.000 1.131 23 R CA 2.512 58.677 56.100 0.108 0.000 0.982 23 R CB -0.553 29.801 30.300 0.090 0.000 0.868 23 R HN -0.076 8.253 8.270 0.098 0.000 0.453 24 A N -1.189 121.700 122.820 0.115 0.000 2.208 24 A HA -0.065 4.308 4.320 0.087 0.000 0.209 24 A C 0.481 178.175 177.584 0.182 0.000 1.161 24 A CA 1.455 53.562 52.037 0.116 0.000 0.782 24 A CB -0.389 18.667 19.000 0.094 0.000 0.816 24 A HN -0.436 7.629 8.150 0.109 0.151 0.477 25 F N -2.008 117.954 119.950 0.020 0.000 2.639 25 F HA 0.143 4.677 4.527 0.011 0.000 0.300 25 F C -0.866 174.942 175.800 0.014 0.000 1.109 25 F CA -0.349 57.659 58.000 0.014 0.000 1.335 25 F CB 1.004 40.011 39.000 0.012 0.000 1.014 25 F HN -0.578 7.732 8.300 0.273 0.154 0.537 26 D N -0.515 119.892 120.400 0.012 0.000 2.602 26 D HA 0.183 4.775 4.640 -0.081 0.000 0.265 26 D C 0.048 176.351 176.300 0.005 0.000 1.454 26 D CA 0.024 54.018 54.000 -0.010 0.000 0.795 26 D CB -0.222 40.620 40.800 0.068 0.000 1.140 26 D HN -0.634 7.600 8.370 0.072 0.179 0.486 27 D N -0.063 120.334 120.400 -0.004 0.000 2.228 27 D HA -0.243 4.422 4.640 0.042 0.000 0.203 27 D C 1.613 177.936 176.300 0.039 0.000 0.988 27 D CA 2.400 56.413 54.000 0.022 0.000 0.864 27 D CB -0.490 40.317 40.800 0.011 0.000 0.928 27 D HN 0.278 8.629 8.370 -0.031 0.000 0.469 28 G N -2.423 106.394 108.800 0.029 0.000 2.920 28 G HA2 -0.026 3.995 3.960 0.100 0.000 0.208 28 G HA3 -0.026 3.970 3.960 0.060 0.000 0.208 28 G C 0.103 175.113 174.900 0.182 0.000 1.159 28 G CA 0.406 45.557 45.100 0.086 0.000 0.784 28 G HN -0.008 8.238 8.290 -0.017 0.034 0.535 29 V N 0.240 120.240 119.914 0.143 0.000 3.485 29 V HA 0.133 4.502 4.120 0.416 0.000 0.280 29 V C 0.324 176.532 176.094 0.190 0.000 1.495 29 V CA 0.166 62.599 62.300 0.222 0.000 1.018 29 V CB 0.648 32.517 31.823 0.076 0.000 0.818 29 V HN 0.174 8.238 8.190 0.077 0.172 0.436 30 K N 2.343 122.822 120.400 0.131 0.000 2.144 30 K HA -0.475 3.921 4.320 0.127 0.000 0.209 30 K C 1.292 177.955 176.600 0.106 0.000 1.047 30 K CA 4.421 60.776 56.287 0.113 0.000 0.927 30 K CB -0.355 32.194 32.500 0.081 0.000 0.716 30 K HN 0.174 8.390 8.250 0.101 0.095 0.454 31 D N -1.143 119.317 120.400 0.100 0.000 2.106 31 D HA -0.288 4.381 4.640 0.048 0.000 0.191 31 D C 2.291 178.639 176.300 0.079 0.000 0.997 31 D CA 3.222 57.264 54.000 0.070 0.000 0.834 31 D CB -0.038 40.792 40.800 0.050 0.000 0.956 31 D HN -0.069 8.344 8.370 0.108 0.021 0.448 32 L N -1.776 119.529 121.223 0.136 0.000 2.209 32 L HA -0.218 4.180 4.340 0.097 0.000 0.207 32 L C 1.506 178.496 176.870 0.200 0.000 1.094 32 L CA 1.897 56.839 54.840 0.170 0.000 0.790 32 L CB -0.055 42.160 42.059 0.260 0.000 0.932 32 L HN -0.437 7.902 8.230 0.181 0.000 0.447 33 N N -0.087 118.759 118.700 0.242 0.000 2.166 33 N HA -0.391 4.410 4.740 0.102 0.000 0.186 33 N C 1.712 177.247 175.510 0.041 0.000 1.019 33 N CA 3.674 56.827 53.050 0.170 0.000 0.856 33 N CB -0.110 38.520 38.487 0.238 0.000 0.993 33 N HN 0.200 8.731 8.380 0.251 0.000 0.426 34 K N 0.004 120.435 120.400 0.052 0.000 2.057 34 K HA -0.397 3.928 4.320 0.008 0.000 0.207 34 K C 2.155 178.754 176.600 -0.003 0.000 1.049 34 K CA 3.550 59.848 56.287 0.019 0.000 0.931 34 K CB -0.107 32.409 32.500 0.028 0.000 0.714 34 K HN 0.115 8.311 8.250 0.081 0.102 0.440 35 Q N -0.914 118.891 119.800 0.008 0.000 2.124 35 Q HA -0.323 4.013 4.340 -0.008 0.000 0.202 35 Q C 2.830 178.816 176.000 -0.023 0.000 0.977 35 Q CA 2.991 58.792 55.803 -0.003 0.000 0.850 35 Q CB -0.027 28.717 28.738 0.011 0.000 0.901 35 Q HN -0.671 7.549 8.270 0.031 0.069 0.429 36 L N 0.172 121.361 121.223 -0.055 0.000 2.109 36 L HA -0.238 4.064 4.340 -0.063 0.000 0.207 36 L C 1.394 178.217 176.870 -0.078 0.000 1.086 36 L CA 2.993 57.765 54.840 -0.114 0.000 0.760 36 L CB -0.212 41.637 42.059 -0.350 0.000 0.910 36 L HN 0.241 8.447 8.230 -0.039 0.000 0.437 37 Q N 0.065 119.802 119.800 -0.104 0.000 2.167 37 Q HA -0.355 3.868 4.340 -0.196 0.000 0.202 37 Q C 2.364 178.280 176.000 -0.140 0.000 0.970 37 Q CA 3.225 58.942 55.803 -0.143 0.000 0.855 37 Q CB -0.629 28.042 28.738 -0.112 0.000 0.911 37 Q HN 0.273 8.381 8.270 -0.093 0.105 0.438 38 D N -0.297 120.054 120.400 -0.081 0.000 2.144 38 D HA -0.267 4.325 4.640 -0.079 0.000 0.199 38 D C 1.694 177.953 176.300 -0.068 0.000 0.984 38 D CA 3.332 57.292 54.000 -0.068 0.000 0.834 38 D CB -0.054 40.723 40.800 -0.038 0.000 0.955 38 D HN -0.031 8.303 8.370 -0.060 0.000 0.465 39 A N -0.725 122.074 122.820 -0.035 0.000 1.877 39 A HA -0.314 3.995 4.320 -0.018 0.000 0.216 39 A C 1.999 179.520 177.584 -0.106 0.000 1.186 39 A CA 3.196 55.231 52.037 -0.003 0.000 0.620 39 A CB -0.735 18.336 19.000 0.119 0.000 0.822 39 A HN -0.284 7.773 8.150 -0.024 0.079 0.443 40 Q N -1.080 118.626 119.800 -0.158 0.000 2.224 40 Q HA -0.352 3.562 4.340 -0.711 0.000 0.203 40 Q C 2.069 177.838 176.000 -0.384 0.000 0.970 40 Q CA 3.087 58.639 55.803 -0.418 0.000 0.865 40 Q CB -0.058 28.456 28.738 -0.374 0.000 0.922 40 Q HN 0.253 8.321 8.270 -0.053 0.170 0.445 41 A N -0.227 122.431 122.820 -0.270 0.000 1.935 41 A HA -0.197 4.010 4.320 -0.190 0.000 0.214 41 A C 1.873 179.381 177.584 -0.127 0.000 1.178 41 A CA 3.088 55.014 52.037 -0.184 0.000 0.640 41 A CB -0.781 18.139 19.000 -0.134 0.000 0.825 41 A HN 0.201 8.095 8.150 -0.225 0.120 0.447 42 N N -0.351 118.280 118.700 -0.114 0.000 2.223 42 N HA -0.295 4.404 4.740 -0.067 0.000 0.185 42 N C 2.297 177.741 175.510 -0.111 0.000 1.016 42 N CA 3.377 56.375 53.050 -0.087 0.000 0.863 42 N CB 0.074 38.523 38.487 -0.063 0.000 0.983 42 N HN -0.298 8.011 8.380 -0.118 0.000 0.429 43 L N -0.212 120.904 121.223 -0.179 0.000 2.109 43 L HA -0.085 4.152 4.340 -0.170 0.000 0.207 43 L C 1.889 178.653 176.870 -0.177 0.000 1.086 43 L CA 2.641 57.345 54.840 -0.226 0.000 0.760 43 L CB 0.046 41.841 42.059 -0.441 0.000 0.910 43 L HN 0.357 8.356 8.230 -0.209 0.105 0.437 44 T N -0.219 114.238 114.554 -0.162 0.000 2.788 44 T HA -0.424 3.888 4.350 -0.064 0.000 0.268 44 T C 1.594 176.267 174.700 -0.046 0.000 1.044 44 T CA 3.895 65.949 62.100 -0.078 0.000 1.139 44 T CB -0.140 68.709 68.868 -0.032 0.000 0.867 44 T HN -0.168 7.741 8.240 -0.205 0.207 0.454 45 K N -0.720 119.649 120.400 -0.052 0.000 2.147 45 K HA -0.224 4.084 4.320 -0.021 0.000 0.205 45 K C 0.043 176.622 176.600 -0.035 0.000 1.049 45 K CA 1.957 58.223 56.287 -0.035 0.000 0.936 45 K CB 0.360 32.839 32.500 -0.034 0.000 0.722 45 K HN -0.351 7.848 8.250 -0.070 0.009 0.446 46 N N -3.201 115.469 118.700 -0.050 0.000 2.732 46 N HA 0.353 5.071 4.740 -0.035 0.000 0.247 46 N C -2.128 173.344 175.510 -0.064 0.000 1.305 46 N CA -1.652 51.371 53.050 -0.045 0.000 0.762 46 N CB 0.775 39.241 38.487 -0.036 0.000 1.361 46 N HN -0.740 7.483 8.380 -0.068 0.116 0.545 47 P HA -0.129 4.337 4.420 -0.131 -0.124 0.218 47 P C -1.083 176.167 177.300 -0.083 0.000 1.146 47 P CA 1.696 64.743 63.100 -0.088 0.000 0.820 47 P CB 0.376 32.039 31.700 -0.063 0.000 0.778 48 S N -7.573 108.095 115.700 -0.052 0.000 2.843 48 S HA 0.076 4.521 4.470 -0.041 0.000 0.249 48 S C -0.870 173.714 174.600 -0.027 0.000 1.047 48 S CA -1.452 56.726 58.200 -0.036 0.000 1.042 48 S CB 0.431 63.619 63.200 -0.020 0.000 0.936 48 S HN -0.695 7.590 8.310 -0.041 0.000 0.531 49 D N 5.095 125.474 120.400 -0.036 0.000 2.434 49 D HA 0.104 4.732 4.640 -0.019 0.000 0.252 49 D C -0.529 175.759 176.300 -0.019 0.000 1.185 49 D CA -0.982 53.003 54.000 -0.026 0.000 0.886 49 D CB 1.700 42.480 40.800 -0.032 0.000 1.148 49 D HN 0.090 8.338 8.370 -0.051 0.091 0.483 50 P HA -0.046 4.376 4.420 0.004 0.000 0.222 50 P C 1.464 178.766 177.300 0.004 0.000 1.153 50 P CA 1.923 65.024 63.100 0.000 0.000 0.798 50 P CB 0.602 32.303 31.700 0.002 0.000 0.796 51 T N 1.852 116.405 114.554 -0.001 0.000 2.851 51 T HA -0.207 4.148 4.350 0.008 0.000 0.262 51 T C 1.548 176.249 174.700 0.002 0.000 1.043 51 T CA 4.483 66.584 62.100 0.002 0.000 1.140 51 T CB -0.258 68.609 68.868 -0.002 0.000 0.872 51 T HN -0.358 8.045 8.240 -0.006 -0.166 0.446 52 A N 2.522 125.334 122.820 -0.013 0.000 1.908 52 A HA -0.229 4.077 4.320 -0.023 0.000 0.218 52 A C 2.011 179.589 177.584 -0.009 0.000 1.181 52 A CA 3.309 55.329 52.037 -0.028 0.000 0.627 52 A CB -0.822 18.141 19.000 -0.061 0.000 0.818 52 A HN 0.422 8.975 8.150 -0.018 -0.414 0.445 53 L N -2.099 119.126 121.223 0.003 0.000 2.131 53 L HA -0.184 4.200 4.340 0.073 0.000 0.206 53 L C 1.628 178.555 176.870 0.096 0.000 1.087 53 L CA 1.508 56.380 54.840 0.054 0.000 0.767 53 L CB -1.030 41.044 42.059 0.025 0.000 0.917 53 L HN 0.392 8.509 8.230 -0.011 0.106 0.441 54 A N -0.361 122.491 122.820 0.054 0.000 1.902 54 A HA -0.363 3.985 4.320 0.046 0.000 0.217 54 A C 1.808 179.424 177.584 0.053 0.000 1.181 54 A CA 3.219 55.283 52.037 0.046 0.000 0.623 54 A CB -0.819 18.197 19.000 0.027 0.000 0.818 54 A HN 0.369 8.418 8.150 0.033 0.121 0.443 55 N N -0.568 118.165 118.700 0.055 0.000 2.080 55 N HA -0.309 4.453 4.740 0.037 0.000 0.189 55 N C 1.388 176.956 175.510 0.096 0.000 1.036 55 N CA 3.149 56.231 53.050 0.054 0.000 0.846 55 N CB 0.063 38.570 38.487 0.034 0.000 1.015 55 N HN 0.116 8.409 8.380 0.044 0.114 0.423 56 Y N 1.219 121.491 120.300 -0.047 0.000 2.128 56 Y HA -0.496 4.006 4.550 -0.079 0.000 0.284 56 Y C 1.989 177.861 175.900 -0.046 0.000 1.154 56 Y CA 3.920 61.982 58.100 -0.063 0.000 1.149 56 Y CB 0.084 38.499 38.460 -0.075 0.000 0.976 56 Y HN 0.355 8.632 8.280 0.178 0.110 0.505 57 Q N -2.130 117.714 119.800 0.073 0.000 2.119 57 Q HA -0.410 3.844 4.340 -0.143 0.000 0.201 57 Q C 2.544 178.523 176.000 -0.035 0.000 0.972 57 Q CA 2.702 58.484 55.803 -0.034 0.000 0.847 57 Q CB -0.427 28.324 28.738 0.022 0.000 0.903 57 Q HN 0.250 8.510 8.270 0.169 0.111 0.433 58 M N 1.213 120.814 119.600 0.001 0.000 2.099 58 M HA -0.313 4.170 4.480 0.005 0.000 0.262 58 M C 2.103 178.405 176.300 0.003 0.000 1.067 58 M CA 4.203 59.507 55.300 0.006 0.000 1.124 58 M CB 0.183 32.795 32.600 0.019 0.000 1.353 58 M HN 0.081 8.280 8.290 0.025 0.106 0.410 59 I N -0.341 120.227 120.570 -0.003 0.000 2.394 59 I HA -0.463 3.719 4.170 0.021 0.000 0.251 59 I C 2.178 178.286 176.117 -0.015 0.000 1.136 59 I CA 3.977 65.276 61.300 -0.002 0.000 1.425 59 I CB -0.161 37.836 38.000 -0.005 0.000 1.079 59 I HN 0.491 8.704 8.210 0.004 0.000 0.425 60 M N 0.660 120.195 119.600 -0.108 0.000 2.175 60 M HA -0.454 3.967 4.480 -0.098 0.000 0.264 60 M C 1.836 178.149 176.300 0.021 0.000 1.063 60 M CA 4.339 59.567 55.300 -0.120 0.000 1.119 60 M CB -0.154 32.235 32.600 -0.352 0.000 1.377 60 M HN 0.528 8.621 8.290 -0.148 0.108 0.415 61 S N 0.738 116.436 115.700 -0.004 0.000 2.368 61 S HA -0.382 4.092 4.470 0.008 0.000 0.225 61 S C 2.227 176.853 174.600 0.043 0.000 1.030 61 S CA 4.445 62.653 58.200 0.013 0.000 0.999 61 S CB -0.577 62.622 63.200 -0.003 0.000 0.844 61 S HN -0.042 8.168 8.310 -0.032 0.080 0.459 62 E N 2.107 122.345 120.200 0.063 0.000 2.072 62 E HA -0.305 4.080 4.350 0.059 0.000 0.190 62 E C 2.078 178.777 176.600 0.166 0.000 0.982 62 E CA 2.789 59.241 56.400 0.086 0.000 0.803 62 E CB 0.067 29.808 29.700 0.068 0.000 0.755 62 E HN -0.607 7.782 8.360 0.048 0.000 0.453 63 Y N 1.275 121.596 120.300 0.035 0.000 2.097 63 Y HA -0.540 4.088 4.550 0.130 0.000 0.282 63 Y C 1.312 177.241 175.900 0.049 0.000 1.152 63 Y CA 3.806 61.942 58.100 0.060 0.000 1.136 63 Y CB 0.063 38.523 38.460 0.000 0.000 0.975 63 Y HN 0.432 8.743 8.280 0.240 0.113 0.498 64 N N -1.275 117.488 118.700 0.106 0.000 2.188 64 N HA -0.321 4.304 4.740 -0.191 0.000 0.184 64 N C 2.255 177.733 175.510 -0.053 0.000 1.018 64 N CA 3.275 56.303 53.050 -0.036 0.000 0.858 64 N CB 0.333 38.846 38.487 0.043 0.000 0.989 64 N HN -0.028 8.381 8.380 0.228 0.107 0.426 65 L N 0.665 121.893 121.223 0.008 0.000 2.017 65 L HA -0.299 4.044 4.340 0.005 0.000 0.208 65 L C 1.399 178.308 176.870 0.065 0.000 1.073 65 L CA 3.039 57.893 54.840 0.023 0.000 0.745 65 L CB -0.497 41.571 42.059 0.015 0.000 0.894 65 L HN -0.524 7.729 8.230 0.038 0.000 0.432 66 Y N -0.422 119.848 120.300 -0.049 0.000 2.242 66 Y HA -0.437 4.112 4.550 -0.003 0.000 0.291 66 Y C 1.514 177.371 175.900 -0.072 0.000 1.137 66 Y CA 2.602 60.682 58.100 -0.034 0.000 1.181 66 Y CB -0.223 38.234 38.460 -0.006 0.000 0.989 66 Y HN 0.231 8.616 8.280 0.174 0.000 0.527 67 R N -1.516 118.772 120.500 -0.354 0.000 2.081 67 R HA -0.511 3.494 4.340 -0.558 0.000 0.235 67 R C 2.273 178.412 176.300 -0.267 0.000 1.131 67 R CA 3.883 59.727 56.100 -0.425 0.000 0.960 67 R CB -0.457 29.565 30.300 -0.464 0.000 0.856 67 R HN 0.148 8.280 8.270 -0.230 0.000 0.436 68 N N -0.310 118.298 118.700 -0.153 0.000 2.166 68 N HA -0.260 4.431 4.740 -0.082 0.000 0.186 68 N C 1.828 177.321 175.510 -0.028 0.000 1.019 68 N CA 3.363 56.370 53.050 -0.072 0.000 0.856 68 N CB 0.231 38.701 38.487 -0.028 0.000 0.993 68 N HN -0.099 8.200 8.380 -0.136 0.000 0.426 69 A N -0.048 122.780 122.820 0.013 0.000 1.930 69 A HA -0.317 4.111 4.320 0.180 0.000 0.217 69 A C 1.866 179.431 177.584 -0.032 0.000 1.175 69 A CA 2.984 55.089 52.037 0.113 0.000 0.627 69 A CB -0.566 18.604 19.000 0.284 0.000 0.815 69 A HN 0.263 8.418 8.150 0.009 0.000 0.443 70 Q N -0.490 119.159 119.800 -0.251 0.000 2.079 70 Q HA -0.337 3.811 4.340 -0.321 0.000 0.200 70 Q C 2.377 178.239 176.000 -0.229 0.000 0.974 70 Q CA 2.576 58.181 55.803 -0.330 0.000 0.840 70 Q CB -0.547 27.878 28.738 -0.522 0.000 0.898 70 Q HN 0.329 8.388 8.270 -0.353 0.000 0.430 71 S N 1.029 116.623 115.700 -0.177 0.000 2.382 71 S HA -0.382 4.014 4.470 -0.123 0.000 0.228 71 S C 2.362 176.913 174.600 -0.081 0.000 1.027 71 S CA 3.455 61.584 58.200 -0.118 0.000 0.991 71 S CB -0.310 62.834 63.200 -0.093 0.000 0.823 71 S HN 0.224 8.417 8.310 -0.195 0.000 0.469 72 S N 2.491 118.166 115.700 -0.041 0.000 2.382 72 S HA -0.331 4.148 4.470 0.015 0.000 0.228 72 S C 1.264 175.852 174.600 -0.020 0.000 1.027 72 S CA 4.037 62.250 58.200 0.021 0.000 0.991 72 S CB -0.409 62.862 63.200 0.118 0.000 0.823 72 S HN -0.122 8.097 8.310 -0.035 0.070 0.469 73 A N 2.261 124.948 122.820 -0.222 0.000 1.877 73 A HA -0.195 3.769 4.320 -0.593 0.000 0.216 73 A C 2.627 180.066 177.584 -0.241 0.000 1.186 73 A CA 2.729 54.465 52.037 -0.502 0.000 0.620 73 A CB -0.657 17.870 19.000 -0.787 0.000 0.822 73 A HN -0.104 7.853 8.150 -0.199 0.074 0.443 74 V N -0.436 119.371 119.914 -0.179 0.000 2.343 74 V HA -0.411 3.637 4.120 -0.120 0.000 0.247 74 V C 2.485 178.533 176.094 -0.077 0.000 1.051 74 V CA 3.695 65.922 62.300 -0.120 0.000 1.036 74 V CB -0.735 31.019 31.823 -0.114 0.000 0.654 74 V HN 0.118 8.192 8.190 -0.192 0.000 0.451 75 K N 0.727 121.091 120.400 -0.060 0.000 2.360 75 K HA -0.208 4.094 4.320 -0.029 0.000 0.201 75 K C 0.357 176.945 176.600 -0.020 0.000 1.046 75 K CA 1.986 58.254 56.287 -0.031 0.000 0.945 75 K CB -0.282 32.206 32.500 -0.018 0.000 0.750 75 K HN 0.108 8.317 8.250 -0.069 0.000 0.464 76 S N -2.324 113.361 115.700 -0.025 0.000 2.629 76 S HA 0.342 4.814 4.470 0.003 0.000 0.236 76 S C -0.243 174.345 174.600 -0.019 0.000 1.010 76 S CA -0.196 58.002 58.200 -0.003 0.000 0.981 76 S CB 0.577 63.806 63.200 0.049 0.000 0.919 76 S HN -0.462 7.640 8.310 -0.050 0.178 0.514 77 M N 1.916 121.490 119.600 -0.044 0.000 2.202 77 M HA -0.355 4.089 4.480 -0.059 0.000 0.262 77 M C 1.260 177.544 176.300 -0.026 0.000 1.063 77 M CA 3.999 59.270 55.300 -0.048 0.000 1.097 77 M CB -0.744 31.820 32.600 -0.060 0.000 1.382 77 M HN -0.702 7.452 8.290 -0.054 0.104 0.413 78 K N -1.689 118.700 120.400 -0.018 0.000 2.148 78 K HA -0.306 4.007 4.320 -0.011 0.000 0.204 78 K C 1.205 177.802 176.600 -0.004 0.000 1.050 78 K CA 2.507 58.788 56.287 -0.010 0.000 0.942 78 K CB -0.646 31.849 32.500 -0.008 0.000 0.724 78 K HN -0.293 7.926 8.250 -0.019 0.020 0.446 79 D N -0.818 119.582 120.400 -0.000 0.000 2.162 79 D HA -0.103 4.540 4.640 0.004 0.000 0.205 79 D C 1.594 177.902 176.300 0.012 0.000 0.964 79 D CA 2.576 56.580 54.000 0.007 0.000 0.847 79 D CB 0.542 41.349 40.800 0.012 0.000 0.988 79 D HN -0.393 7.842 8.370 -0.001 0.135 0.480 80 I N -0.671 119.908 120.570 0.014 0.000 2.335 80 I HA -0.466 3.726 4.170 0.037 0.000 0.251 80 I C 1.603 177.725 176.117 0.007 0.000 1.129 80 I CA 3.513 64.825 61.300 0.019 0.000 1.402 80 I CB -0.055 37.946 38.000 0.002 0.000 1.069 80 I HN -0.145 8.071 8.210 0.009 0.000 0.424 81 D N -1.505 118.894 120.400 -0.001 0.000 2.351 81 D HA -0.204 4.434 4.640 -0.003 0.000 0.216 81 D C 1.072 177.374 176.300 0.002 0.000 0.968 81 D CA 2.484 56.483 54.000 -0.002 0.000 0.899 81 D CB 0.179 40.975 40.800 -0.006 0.000 0.907 81 D HN -0.432 7.922 8.370 -0.006 0.013 0.514 82 S N -3.302 112.401 115.700 0.005 0.000 2.631 82 S HA 0.099 4.572 4.470 0.004 0.000 0.246 82 S C 0.419 175.023 174.600 0.007 0.000 1.068 82 S CA 0.292 58.495 58.200 0.005 0.000 0.995 82 S CB 1.284 64.486 63.200 0.003 0.000 0.944 82 S HN -0.457 7.679 8.310 0.006 0.177 0.529 83 S N 2.785 118.492 115.700 0.012 0.000 2.617 83 S HA 0.073 4.550 4.470 0.011 0.000 0.237 83 S C -0.774 173.841 174.600 0.025 0.000 1.142 83 S CA -0.324 57.885 58.200 0.014 0.000 1.167 83 S CB 0.705 63.912 63.200 0.011 0.000 1.068 83 S HN -0.201 8.117 8.310 0.013 0.000 0.470 84 I N 2.764 123.349 120.570 0.026 0.000 2.919 84 I HA -0.279 3.987 4.170 0.042 -0.071 0.299 84 I C -1.073 175.073 176.117 0.048 0.000 1.221 84 I CA 0.998 62.319 61.300 0.036 0.000 1.424 84 I CB 0.366 38.382 38.000 0.027 0.000 1.358 84 I HN -0.024 8.197 8.210 0.019 0.000 0.551 85 L N 9.468 130.739 121.223 0.079 0.000 2.580 85 L HA 0.314 4.692 4.340 0.063 0.000 0.266 85 L C -1.534 175.438 176.870 0.169 0.000 0.955 85 L CA -0.768 54.123 54.840 0.086 0.000 0.886 85 L CB 2.582 44.664 42.059 0.039 0.000 1.263 85 L HN 0.028 8.317 8.230 0.098 0.000 0.406 86 E N 6.337 126.620 120.200 0.139 0.000 2.415 86 E HA -0.143 4.291 4.350 0.141 0.000 0.263 86 E C -1.157 175.547 176.600 0.174 0.000 0.995 86 E CA 1.173 57.669 56.400 0.161 0.000 0.915 86 E CB 0.494 30.311 29.700 0.194 0.000 0.951 86 E HN 0.459 8.882 8.360 0.105 0.000 0.449 87 H N 2.075 121.088 119.070 -0.095 0.000 2.539 87 H HA 0.043 4.619 4.556 0.033 0.000 0.269 87 H C -0.289 175.120 175.328 0.135 0.000 0.980 87 H CA -0.981 55.063 56.048 -0.007 0.000 1.152 87 H CB 0.080 29.824 29.762 -0.030 0.000 1.407 87 H HN 0.351 8.695 8.280 0.107 0.000 0.564 88 H N 1.114 120.370 119.070 0.310 0.000 3.004 88 H HA -0.038 4.628 4.556 0.183 0.000 0.316 88 H C 0.204 175.673 175.328 0.236 0.000 1.014 88 H CA 1.434 57.603 56.048 0.201 0.000 1.454 88 H CB -0.725 29.084 29.762 0.079 0.000 1.472 88 H HN 0.156 8.313 8.280 -0.110 0.056 0.571 89 H N 3.083 122.286 119.070 0.222 0.000 2.918 89 H HA 0.099 4.757 4.556 0.169 0.000 0.303 89 H C -1.628 173.835 175.328 0.226 0.000 1.380 89 H CA -0.613 55.544 56.048 0.183 0.000 1.134 89 H CB 2.010 31.851 29.762 0.132 0.000 1.842 89 H HN 0.169 8.461 8.280 0.020 0.000 0.533 90 H N -0.158 119.033 119.070 0.202 0.000 2.006 90 H HA -0.051 4.521 4.556 0.026 0.000 0.189 90 H C -0.470 175.016 175.328 0.263 0.000 0.887 90 H CA 0.314 56.445 56.048 0.138 0.000 0.958 90 H CB 1.799 31.615 29.762 0.090 0.000 1.163 90 H HN 0.269 8.820 8.280 0.451 0.000 0.364 91 H N 0.241 119.438 119.070 0.213 0.000 2.732 91 H HA 0.077 4.667 4.556 0.057 0.000 0.351 91 H C -0.607 174.831 175.328 0.185 0.000 1.090 91 H CA 0.984 57.114 56.048 0.137 0.000 1.431 91 H CB 0.314 30.150 29.762 0.123 0.000 1.447 91 H HN -0.140 8.429 8.280 0.483 0.000 0.582 92 H N 0.000 118.780 119.070 -0.483 0.000 2.539 92 H HA 0.000 4.406 4.556 -0.249 0.000 0.296 92 H CA 0.000 55.861 56.048 -0.311 0.000 1.023 92 H CB 0.000 29.688 29.762 -0.124 0.000 1.292 92 H HN 0.000 7.870 8.280 -0.684 0.000 0.496