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 2g1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLIIKEKRD NPILKRKEIK YVLKFDSSRT PSREEIKELI AKHEGVDKEL DATA SEQUENCE VIVDNNKQLT GKHEIEGYTK IYADKPSAML YEPDYELIRN GLKQKEAK 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 4.585 4.480 0.176 0.000 0.227 1 M C 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.663 32.600 0.104 0.000 1.302 2 D N 1.506 121.947 120.400 0.068 0.000 2.476 2 D HA 0.284 4.960 4.640 0.061 0.000 0.251 2 D C -1.874 174.453 176.300 0.046 0.000 1.291 2 D CA -0.802 53.228 54.000 0.050 0.000 0.939 2 D CB 2.677 43.496 40.800 0.031 0.000 1.221 2 D HN 0.175 8.611 8.370 0.091 -0.011 0.567 3 L N 6.922 128.172 121.223 0.044 0.000 2.262 3 L HA 0.749 5.328 4.340 0.042 -0.213 0.288 3 L C -1.637 175.348 176.870 0.191 0.000 1.035 3 L CA -1.208 53.660 54.840 0.048 0.000 0.820 3 L CB 1.385 43.383 42.059 -0.101 0.000 1.204 3 L HN 0.453 8.702 8.230 0.033 0.000 0.424 4 I N 4.125 124.775 120.570 0.133 0.000 2.307 4 I HA 0.352 4.638 4.170 0.193 0.000 0.289 4 I C -2.104 174.101 176.117 0.147 0.000 1.021 4 I CA -2.205 59.180 61.300 0.141 0.000 1.224 4 I CB -0.486 37.555 38.000 0.068 0.000 1.376 4 I HN 0.829 9.080 8.210 0.068 0.000 0.470 5 I N 7.740 128.422 120.570 0.186 0.000 2.460 5 I HA 0.392 4.885 4.170 0.184 -0.212 0.298 5 I C -0.618 175.564 176.117 0.109 0.000 0.989 5 I CA -1.698 59.705 61.300 0.172 0.000 1.173 5 I CB 3.207 41.336 38.000 0.216 0.000 1.338 5 I HN 0.336 8.675 8.210 0.216 0.000 0.456 6 K N 7.295 127.756 120.400 0.102 0.000 2.961 6 K HA 0.234 4.588 4.320 0.056 0.000 0.187 6 K C -0.861 175.779 176.600 0.067 0.000 1.110 6 K CA -1.124 55.206 56.287 0.071 0.000 0.968 6 K CB 0.685 33.223 32.500 0.064 0.000 1.287 6 K HN 0.889 9.084 8.250 0.127 0.132 0.578 7 E N 0.547 120.785 120.200 0.064 0.000 2.467 7 E HA -0.226 4.156 4.350 0.053 0.000 0.264 7 E C -0.397 176.223 176.600 0.034 0.000 1.020 7 E CA 1.581 58.010 56.400 0.049 0.000 0.945 7 E CB 0.498 30.224 29.700 0.044 0.000 0.942 7 E HN 0.036 8.380 8.360 0.069 0.058 0.449 8 K N 1.474 121.889 120.400 0.025 0.000 2.652 8 K HA 0.239 4.568 4.320 0.015 0.000 0.249 8 K C -2.257 174.347 176.600 0.008 0.000 0.986 8 K CA -0.510 55.786 56.287 0.016 0.000 0.867 8 K CB 2.995 35.504 32.500 0.015 0.000 1.201 8 K HN 0.036 8.219 8.250 0.025 0.082 0.450 9 R N 2.358 122.861 120.500 0.006 0.000 2.562 9 R HA 0.690 5.029 4.340 -0.001 0.000 0.298 9 R C -1.185 175.116 176.300 0.001 0.000 0.961 9 R CA -1.461 54.640 56.100 0.002 0.000 0.881 9 R CB 2.062 32.366 30.300 0.006 0.000 1.159 9 R HN 0.125 8.400 8.270 0.008 0.000 0.450 10 D N 3.883 124.282 120.400 -0.001 0.000 2.549 10 D HA 0.244 4.884 4.640 -0.000 0.000 0.251 10 D C -2.214 174.087 176.300 0.002 0.000 1.153 10 D CA -0.077 53.922 54.000 -0.001 0.000 0.861 10 D CB 3.414 44.211 40.800 -0.005 0.000 1.207 10 D HN -0.068 8.301 8.370 -0.003 0.000 0.543 11 N N 2.796 121.499 118.700 0.004 0.000 2.479 11 N HA 0.279 5.108 4.740 0.009 -0.084 0.261 11 N C -1.762 173.751 175.510 0.005 0.000 0.979 11 N CA -1.897 51.157 53.050 0.007 0.000 0.930 11 N CB 0.508 39.000 38.487 0.009 0.000 1.172 11 N HN 0.000 8.382 8.380 0.003 0.000 0.499 12 P HA 0.278 4.698 4.420 0.001 0.000 0.296 12 P C 0.794 178.096 177.300 0.003 0.000 1.351 12 P CA -0.314 62.787 63.100 0.003 0.000 0.829 12 P CB 0.395 32.096 31.700 0.002 0.000 2.109 13 I N -3.657 116.914 120.570 0.003 0.000 2.353 13 I HA -0.073 4.095 4.170 -0.002 0.000 0.248 13 I C 0.269 176.389 176.117 0.005 0.000 1.119 13 I CA 2.261 63.562 61.300 0.001 0.000 1.417 13 I CB -0.936 37.064 38.000 -0.000 0.000 1.078 13 I HN -0.133 8.078 8.210 0.003 0.000 0.421 14 L N -5.547 115.683 121.223 0.013 0.000 2.769 14 L HA 0.400 4.751 4.340 0.020 0.000 0.240 14 L C -0.988 175.902 176.870 0.033 0.000 1.163 14 L CA -0.998 53.856 54.840 0.024 0.000 0.962 14 L CB -1.612 40.466 42.059 0.032 0.000 1.258 14 L HN -0.512 7.725 8.230 0.012 0.000 0.513 15 K N -3.135 117.279 120.400 0.023 0.000 3.278 15 K HA -0.564 3.766 4.320 0.017 0.000 0.270 15 K C -0.862 175.757 176.600 0.032 0.000 0.955 15 K CA 0.916 57.218 56.287 0.025 0.000 0.723 15 K CB -2.732 29.785 32.500 0.029 0.000 1.382 15 K HN -0.558 7.642 8.250 0.016 0.059 0.461 16 R N -0.373 120.140 120.500 0.022 0.000 2.349 16 R HA 0.380 4.894 4.340 0.022 -0.162 0.299 16 R C -0.935 175.363 176.300 -0.003 0.000 1.027 16 R CA -0.845 55.264 56.100 0.014 0.000 0.958 16 R CB 2.804 33.111 30.300 0.012 0.000 1.047 16 R HN -0.575 7.705 8.270 0.017 0.000 0.468 17 K N 3.908 124.298 120.400 -0.017 0.000 2.350 17 K HA 0.310 4.701 4.320 -0.011 -0.078 0.241 17 K C -1.618 174.964 176.600 -0.030 0.000 0.994 17 K CA -1.584 54.692 56.287 -0.018 0.000 0.839 17 K CB 3.052 35.545 32.500 -0.012 0.000 1.244 17 K HN -0.032 8.201 8.250 -0.029 0.000 0.443 18 E N 0.387 120.577 120.200 -0.016 0.000 2.241 18 E HA 0.815 5.318 4.350 -0.012 -0.161 0.263 18 E C -1.414 175.195 176.600 0.015 0.000 0.882 18 E CA -1.420 54.975 56.400 -0.007 0.000 0.769 18 E CB 2.886 32.575 29.700 -0.018 0.000 1.185 18 E HN 0.749 9.001 8.360 -0.009 0.102 0.415 19 I N -1.052 119.536 120.570 0.030 0.000 2.828 19 I HA 0.485 4.750 4.170 0.057 -0.061 0.302 19 I C -2.247 173.941 176.117 0.119 0.000 1.101 19 I CA -3.260 58.075 61.300 0.057 0.000 1.031 19 I CB 4.183 42.207 38.000 0.041 0.000 1.231 19 I HN 0.370 8.591 8.210 0.019 0.000 0.427 20 K N 3.879 124.364 120.400 0.142 0.000 2.211 20 K HA 0.594 5.231 4.320 0.254 -0.164 0.275 20 K C -0.426 176.332 176.600 0.263 0.000 1.024 20 K CA -2.123 54.284 56.287 0.200 0.000 0.887 20 K CB 0.470 33.051 32.500 0.135 0.000 1.084 20 K HN -0.076 8.111 8.250 0.110 0.129 0.463 21 Y N 1.795 122.121 120.300 0.043 0.000 2.457 21 Y HA 0.644 5.384 4.550 0.046 -0.163 0.343 21 Y C -2.876 173.040 175.900 0.026 0.000 0.994 21 Y CA -2.876 55.243 58.100 0.033 0.000 1.031 21 Y CB 3.353 41.823 38.460 0.016 0.000 1.246 21 Y HN 0.687 9.284 8.280 0.529 0.000 0.449 22 V N 5.003 124.806 119.914 -0.183 0.000 2.525 22 V HA 0.899 4.974 4.120 -0.485 -0.247 0.299 22 V C -2.449 173.558 176.094 -0.146 0.000 1.034 22 V CA -2.594 59.545 62.300 -0.269 0.000 0.863 22 V CB 3.620 35.359 31.823 -0.141 0.000 0.999 22 V HN 0.121 8.313 8.190 0.003 0.000 0.423 23 L N 9.075 130.224 121.223 -0.122 0.000 2.296 23 L HA 0.641 5.128 4.340 0.037 -0.125 0.286 23 L C -2.389 174.517 176.870 0.061 0.000 1.023 23 L CA -1.848 53.029 54.840 0.060 0.000 0.812 23 L CB 3.244 45.400 42.059 0.161 0.000 1.223 23 L HN 0.668 8.784 8.230 -0.190 0.000 0.421 24 K N 6.291 126.679 120.400 -0.020 0.000 2.240 24 K HA 0.248 4.222 4.320 -0.577 0.000 0.271 24 K C -1.222 175.341 176.600 -0.062 0.000 1.018 24 K CA -0.870 55.280 56.287 -0.228 0.000 0.874 24 K CB 0.724 33.139 32.500 -0.142 0.000 1.098 24 K HN 0.740 8.920 8.250 0.022 0.084 0.458 25 F N 2.627 122.578 119.950 0.001 0.000 2.482 25 F HA 0.379 4.913 4.527 0.012 0.000 0.331 25 F C -1.142 174.704 175.800 0.077 0.000 1.115 25 F CA -2.979 55.033 58.000 0.020 0.000 0.955 25 F CB 1.519 40.512 39.000 -0.011 0.000 1.136 25 F HN -0.265 7.200 8.300 -1.391 0.000 0.452 26 D N 1.972 122.489 120.400 0.194 0.000 2.325 26 D HA -0.021 4.675 4.640 0.093 0.000 0.251 26 D C -0.076 176.325 176.300 0.168 0.000 1.196 26 D CA -1.025 53.052 54.000 0.129 0.000 0.866 26 D CB 0.203 41.047 40.800 0.073 0.000 1.101 26 D HN 0.294 8.776 8.370 0.187 0.000 0.476 27 S N 4.505 120.308 115.700 0.172 0.000 2.589 27 S HA -0.153 4.470 4.470 0.256 0.000 0.306 27 S C -0.386 174.265 174.600 0.085 0.000 1.221 27 S CA 1.393 59.691 58.200 0.163 0.000 1.159 27 S CB -0.145 63.082 63.200 0.044 0.000 0.990 27 S HN 0.293 8.682 8.310 0.132 0.000 0.514 28 S N 3.673 119.426 115.700 0.088 0.000 6.009 28 S HA -0.050 4.445 4.470 0.043 0.000 0.104 28 S C -0.657 173.971 174.600 0.047 0.000 1.171 28 S CA 0.730 58.962 58.200 0.053 0.000 1.364 28 S CB 0.694 63.919 63.200 0.042 0.000 1.747 28 S HN 0.463 8.841 8.310 0.113 0.000 0.498 29 R N 1.624 122.154 120.500 0.051 0.000 2.803 29 R HA 0.315 4.671 4.340 0.027 0.000 0.276 29 R C -1.079 175.238 176.300 0.028 0.000 0.978 29 R CA -1.001 55.119 56.100 0.034 0.000 0.939 29 R CB 2.219 32.535 30.300 0.027 0.000 1.179 29 R HN -0.254 8.054 8.270 0.064 0.000 0.472 30 T N 5.279 119.837 114.554 0.007 0.000 2.940 30 T HA 0.072 4.406 4.350 -0.027 0.000 0.309 30 T C -1.495 173.188 174.700 -0.029 0.000 1.056 30 T CA -0.631 61.457 62.100 -0.019 0.000 1.137 30 T CB 0.139 68.993 68.868 -0.025 0.000 0.976 30 T HN 0.042 8.286 8.240 0.007 0.000 0.547 31 P HA -0.189 4.208 4.420 -0.039 0.000 0.265 31 P C -0.719 176.551 177.300 -0.049 0.000 1.187 31 P CA 0.044 63.097 63.100 -0.078 0.000 0.766 31 P CB 0.380 31.970 31.700 -0.184 0.000 0.820 32 S N 1.735 117.419 115.700 -0.026 0.000 2.601 32 S HA 0.081 4.541 4.470 -0.017 0.000 0.271 32 S C 1.692 176.279 174.600 -0.022 0.000 1.305 32 S CA -0.586 57.604 58.200 -0.017 0.000 1.022 32 S CB 1.804 65.002 63.200 -0.003 0.000 0.940 32 S HN -0.221 8.080 8.310 -0.015 0.000 0.525 33 R N 4.492 124.982 120.500 -0.016 0.000 2.062 33 R HA -0.204 4.123 4.340 -0.022 0.000 0.229 33 R C 1.960 178.254 176.300 -0.009 0.000 1.128 33 R CA 3.833 59.924 56.100 -0.015 0.000 0.960 33 R CB -0.019 30.276 30.300 -0.010 0.000 0.855 33 R HN 0.590 8.853 8.270 -0.013 0.000 0.432 34 E N -1.682 118.516 120.200 -0.004 0.000 2.072 34 E HA -0.272 4.079 4.350 0.002 0.000 0.190 34 E C 2.161 178.759 176.600 -0.004 0.000 0.982 34 E CA 3.423 59.823 56.400 0.000 0.000 0.803 34 E CB -0.998 28.706 29.700 0.006 0.000 0.755 34 E HN 0.349 8.708 8.360 -0.003 0.000 0.453 35 E N -0.649 119.549 120.200 -0.004 0.000 2.038 35 E HA -0.309 4.038 4.350 -0.004 0.000 0.195 35 E C 1.903 178.490 176.600 -0.021 0.000 1.000 35 E CA 3.125 59.522 56.400 -0.006 0.000 0.803 35 E CB -0.251 29.453 29.700 0.006 0.000 0.750 35 E HN -0.063 8.296 8.360 -0.002 0.000 0.448 36 I N -0.579 119.983 120.570 -0.015 0.000 2.193 36 I HA -0.257 3.911 4.170 -0.003 0.000 0.240 36 I C 1.485 177.592 176.117 -0.016 0.000 1.084 36 I CA 2.115 63.411 61.300 -0.007 0.000 1.365 36 I CB -0.220 37.779 38.000 -0.001 0.000 1.064 36 I HN -0.686 7.516 8.210 -0.013 0.000 0.410 37 K N -0.535 119.854 120.400 -0.019 0.000 2.057 37 K HA -0.419 3.879 4.320 -0.037 0.000 0.207 37 K C 2.094 178.680 176.600 -0.023 0.000 1.049 37 K CA 3.873 60.145 56.287 -0.024 0.000 0.931 37 K CB -0.139 32.354 32.500 -0.013 0.000 0.714 37 K HN -0.272 7.968 8.250 -0.016 0.000 0.440 38 E N -1.216 118.974 120.200 -0.017 0.000 2.033 38 E HA -0.237 4.117 4.350 0.006 0.000 0.189 38 E C 1.844 178.427 176.600 -0.028 0.000 0.979 38 E CA 2.848 59.244 56.400 -0.006 0.000 0.802 38 E CB -0.289 29.417 29.700 0.009 0.000 0.763 38 E HN 0.134 8.354 8.360 -0.015 0.132 0.449 39 L N -0.510 120.660 121.223 -0.089 0.000 2.127 39 L HA -0.190 4.052 4.340 -0.163 0.000 0.211 39 L C 2.069 178.712 176.870 -0.378 0.000 1.089 39 L CA 2.725 57.389 54.840 -0.292 0.000 0.757 39 L CB -0.366 41.467 42.059 -0.377 0.000 0.899 39 L HN -0.640 7.548 8.230 -0.069 0.000 0.434 40 I N -0.272 120.205 120.570 -0.155 0.000 2.163 40 I HA -0.454 3.699 4.170 -0.030 0.000 0.240 40 I C 1.018 177.116 176.117 -0.032 0.000 1.081 40 I CA 3.010 64.272 61.300 -0.063 0.000 1.353 40 I CB -0.002 37.975 38.000 -0.038 0.000 1.054 40 I HN 0.286 8.309 8.210 -0.106 0.123 0.407 41 A N -0.471 122.329 122.820 -0.034 0.000 1.872 41 A HA -0.192 4.313 4.320 -0.035 -0.207 0.214 41 A C 2.039 179.651 177.584 0.047 0.000 1.187 41 A CA 2.861 54.892 52.037 -0.011 0.000 0.614 41 A CB -0.276 18.718 19.000 -0.010 0.000 0.826 41 A HN -0.416 7.709 8.150 -0.042 0.000 0.442 42 K N -1.767 118.675 120.400 0.070 0.000 2.009 42 K HA -0.248 4.433 4.320 0.083 -0.312 0.210 42 K C 3.357 180.067 176.600 0.183 0.000 1.049 42 K CA 3.268 59.624 56.287 0.116 0.000 0.929 42 K CB -0.261 32.315 32.500 0.127 0.000 0.714 42 K HN 0.282 8.456 8.250 0.042 0.101 0.440 43 H N -1.050 118.036 119.070 0.027 0.000 2.319 43 H HA -0.218 4.355 4.556 0.029 0.000 0.299 43 H C 1.714 177.058 175.328 0.026 0.000 1.092 43 H CA 1.982 58.049 56.048 0.032 0.000 1.302 43 H CB 0.154 29.945 29.762 0.047 0.000 1.373 43 H HN -0.364 7.984 8.280 0.296 0.110 0.497 44 E N -3.922 116.378 120.200 0.168 0.000 2.352 44 E HA -0.327 4.075 4.350 0.086 0.000 0.203 44 E C 0.173 176.805 176.600 0.054 0.000 1.024 44 E CA 1.929 58.376 56.400 0.079 0.000 0.842 44 E CB 0.267 29.976 29.700 0.016 0.000 0.753 44 E HN -0.186 8.101 8.360 0.168 0.173 0.508 45 G N -4.170 104.665 108.800 0.059 0.000 2.135 45 G HA2 -0.258 3.687 3.960 0.035 0.000 0.183 45 G HA3 -0.258 3.738 3.960 0.030 -0.018 0.183 45 G C -1.067 173.854 174.900 0.033 0.000 1.004 45 G CA -0.129 44.994 45.100 0.038 0.000 0.677 45 G HN -0.476 7.665 8.290 0.083 0.199 0.512 46 V N -6.803 113.135 119.914 0.041 0.000 3.232 46 V HA 0.473 4.615 4.120 0.037 0.000 0.303 46 V C -2.137 173.985 176.094 0.047 0.000 1.311 46 V CA -2.774 59.549 62.300 0.038 0.000 1.061 46 V CB 3.098 34.938 31.823 0.028 0.000 1.085 46 V HN -0.032 8.190 8.190 0.053 0.000 0.447 47 D N 1.507 121.937 120.400 0.050 0.000 2.447 47 D HA 0.158 4.828 4.640 0.050 0.000 0.265 47 D C -0.561 175.773 176.300 0.057 0.000 1.250 47 D CA -0.345 53.686 54.000 0.052 0.000 1.046 47 D CB 0.604 41.434 40.800 0.050 0.000 1.095 47 D HN -0.055 8.346 8.370 0.052 0.000 0.555 48 K N -3.075 117.357 120.400 0.053 0.000 2.211 48 K HA -0.349 3.998 4.320 0.046 0.000 0.203 48 K C 1.265 177.915 176.600 0.084 0.000 1.050 48 K CA 2.866 59.186 56.287 0.054 0.000 0.945 48 K CB -0.049 32.475 32.500 0.041 0.000 0.732 48 K HN 0.090 8.368 8.250 0.048 0.000 0.451 49 E N -0.438 119.814 120.200 0.088 0.000 2.106 49 E HA -0.197 4.204 4.350 0.085 0.000 0.192 49 E C 1.210 177.961 176.600 0.251 0.000 0.984 49 E CA 2.060 58.523 56.400 0.105 0.000 0.806 49 E CB -0.722 29.011 29.700 0.054 0.000 0.750 49 E HN 0.283 8.658 8.360 0.070 0.027 0.458 50 L N -4.559 116.809 121.223 0.242 0.000 2.675 50 L HA 0.008 5.041 4.340 0.695 -0.276 0.239 50 L C 0.237 177.160 176.870 0.089 0.000 1.151 50 L CA -0.149 54.887 54.840 0.325 0.000 0.905 50 L CB -0.847 41.296 42.059 0.141 0.000 1.057 50 L HN -0.308 8.012 8.230 0.149 0.000 0.435 51 V N -0.072 119.909 119.914 0.111 0.000 2.368 51 V HA -0.004 4.010 4.120 -0.176 0.000 0.266 51 V C -0.996 174.968 176.094 -0.216 0.000 1.045 51 V CA 0.388 62.636 62.300 -0.088 0.000 0.899 51 V CB 0.378 32.186 31.823 -0.024 0.000 1.006 51 V HN -0.703 7.441 8.190 0.221 0.178 0.470 52 I N 8.705 128.976 120.570 -0.497 0.000 2.476 52 I HA 0.333 4.379 4.170 -0.206 0.000 0.281 52 I C -2.571 173.372 176.117 -0.290 0.000 1.040 52 I CA -1.321 59.714 61.300 -0.441 0.000 1.094 52 I CB 2.887 40.400 38.000 -0.812 0.000 1.219 52 I HN 0.617 8.544 8.210 -0.472 0.000 0.450 53 V N 5.003 124.794 119.914 -0.206 0.000 2.409 53 V HA 0.383 4.357 4.120 -0.244 0.000 0.290 53 V C -2.048 173.954 176.094 -0.152 0.000 1.017 53 V CA -1.695 60.462 62.300 -0.237 0.000 0.841 53 V CB 1.862 33.454 31.823 -0.384 0.000 1.003 53 V HN -0.171 7.929 8.190 -0.151 0.000 0.426 54 D N 6.888 127.217 120.400 -0.120 0.000 2.342 54 D HA 0.202 4.801 4.640 -0.068 0.000 0.243 54 D C -0.877 175.335 176.300 -0.148 0.000 1.019 54 D CA -0.522 53.433 54.000 -0.075 0.000 0.864 54 D CB 3.390 44.187 40.800 -0.006 0.000 1.315 54 D HN 0.107 8.411 8.370 -0.110 0.000 0.468 55 N N -0.771 117.854 118.700 -0.124 0.000 4.393 55 N HA -0.372 4.304 4.740 -0.106 0.000 0.333 55 N C -2.492 172.832 175.510 -0.309 0.000 1.900 55 N CA 0.893 53.823 53.050 -0.200 0.000 3.025 55 N CB 0.893 39.264 38.487 -0.195 0.000 0.337 55 N HN 0.157 8.495 8.380 -0.070 0.000 0.842 56 N N -2.781 115.799 118.700 -0.200 0.000 2.599 56 N HA 0.111 4.769 4.740 -0.137 0.000 0.283 56 N C -1.671 173.783 175.510 -0.093 0.000 1.160 56 N CA -0.680 52.298 53.050 -0.121 0.000 0.869 56 N CB 1.662 40.138 38.487 -0.018 0.000 1.448 56 N HN 0.048 8.345 8.380 -0.140 0.000 0.535 57 K N 0.755 121.108 120.400 -0.079 0.000 2.338 57 K HA -0.124 4.194 4.320 -0.004 0.000 0.290 57 K C -0.907 175.676 176.600 -0.028 0.000 1.069 57 K CA -0.007 56.272 56.287 -0.013 0.000 0.941 57 K CB -0.333 32.200 32.500 0.055 0.000 1.023 57 K HN 0.164 8.349 8.250 -0.109 0.000 0.477 58 Q N 4.893 124.679 119.800 -0.022 0.000 2.377 58 Q HA 0.094 4.406 4.340 -0.047 0.000 0.249 58 Q C -1.087 174.903 176.000 -0.018 0.000 1.005 58 Q CA -0.652 55.135 55.803 -0.027 0.000 0.912 58 Q CB 0.380 29.109 28.738 -0.014 0.000 1.223 58 Q HN 0.261 8.523 8.270 -0.013 0.000 0.459 59 L N 3.560 124.768 121.223 -0.025 0.000 2.342 59 L HA 0.525 4.860 4.340 -0.010 0.000 0.276 59 L C -0.371 176.483 176.870 -0.027 0.000 0.997 59 L CA -0.489 54.341 54.840 -0.017 0.000 0.838 59 L CB -1.196 40.859 42.059 -0.006 0.000 1.224 59 L HN 0.259 8.465 8.230 -0.040 0.000 0.416 60 T N 3.885 118.426 114.554 -0.023 0.000 4.049 60 T HA -0.066 4.270 4.350 -0.024 0.000 0.333 60 T C 0.529 175.217 174.700 -0.019 0.000 0.813 60 T CA 0.891 62.974 62.100 -0.028 0.000 1.290 60 T CB 0.473 69.312 68.868 -0.049 0.000 0.886 60 T HN 0.398 8.629 8.240 -0.015 0.000 0.484 61 G N 2.182 110.974 108.800 -0.015 0.000 2.132 61 G HA2 -0.403 3.563 3.960 0.009 0.000 0.228 61 G HA3 -0.403 3.557 3.960 0.001 0.000 0.228 61 G C -0.582 174.323 174.900 0.008 0.000 1.000 61 G CA 0.269 45.369 45.100 0.001 0.000 0.693 61 G HN 0.160 8.438 8.290 -0.021 0.000 0.515 62 K N -1.191 119.208 120.400 -0.002 0.000 2.409 62 K HA 0.106 4.431 4.320 0.009 0.000 0.237 62 K C -0.597 176.064 176.600 0.100 0.000 1.083 62 K CA 0.631 56.923 56.287 0.008 0.000 0.914 62 K CB 1.598 34.075 32.500 -0.038 0.000 1.300 62 K HN -0.026 8.209 8.250 -0.024 0.000 0.454 63 H N -3.642 115.315 119.070 -0.189 0.000 3.722 63 H HA 0.172 4.658 4.556 -0.116 0.000 0.277 63 H C -2.430 172.433 175.328 -0.775 0.000 1.129 63 H CA 0.245 56.133 56.048 -0.267 0.000 1.087 63 H CB 1.509 31.154 29.762 -0.195 0.000 3.199 63 H HN 0.164 8.388 8.280 -0.093 0.000 0.779 64 E N -1.830 118.000 120.200 -0.618 0.000 2.277 64 E HA 0.481 3.635 4.350 -2.106 -0.067 0.266 64 E C -2.032 174.399 176.600 -0.281 0.000 0.901 64 E CA -1.433 54.447 56.400 -0.867 0.000 0.782 64 E CB 3.244 32.644 29.700 -0.499 0.000 1.228 64 E HN -0.427 7.744 8.360 -0.316 0.000 0.424 65 I N 1.282 121.854 120.570 0.004 0.000 2.474 65 I HA 0.264 4.429 4.170 -0.008 0.000 0.294 65 I C -2.241 173.736 176.117 -0.234 0.000 1.005 65 I CA -1.598 59.714 61.300 0.020 0.000 1.113 65 I CB 3.186 41.273 38.000 0.144 0.000 1.289 65 I HN 0.224 8.529 8.210 0.159 0.000 0.436 66 E N 6.751 126.813 120.200 -0.230 0.000 2.281 66 E HA 0.998 5.238 4.350 -0.478 -0.177 0.262 66 E C -1.095 175.372 176.600 -0.221 0.000 0.933 66 E CA -2.576 53.651 56.400 -0.288 0.000 0.809 66 E CB 3.554 33.181 29.700 -0.123 0.000 1.242 66 E HN 0.209 8.488 8.360 -0.136 0.000 0.418 67 G N -0.311 108.447 108.800 -0.070 0.000 2.367 67 G HA2 0.047 4.063 3.960 0.048 0.000 0.272 67 G HA3 0.047 4.074 3.960 0.087 -0.015 0.272 67 G C -2.880 172.225 174.900 0.342 0.000 1.271 67 G CA 0.674 45.837 45.100 0.105 0.000 0.893 67 G HN -0.182 8.081 8.290 -0.044 0.000 0.485 68 Y N -2.640 117.823 120.300 0.271 0.000 2.376 68 Y HA 1.033 5.866 4.550 0.137 -0.201 0.340 68 Y C -1.119 174.717 175.900 -0.108 0.000 0.965 68 Y CA -3.038 55.121 58.100 0.098 0.000 1.078 68 Y CB 2.143 40.628 38.460 0.042 0.000 1.193 68 Y HN 0.001 7.868 8.280 -0.690 0.000 0.452 69 T N 4.964 119.445 114.554 -0.121 0.000 2.888 69 T HA 0.238 4.380 4.350 -0.347 0.000 0.284 69 T C -1.292 173.327 174.700 -0.133 0.000 1.017 69 T CA -0.589 61.322 62.100 -0.316 0.000 1.022 69 T CB 2.511 71.021 68.868 -0.596 0.000 1.013 69 T HN 0.576 8.804 8.240 -0.020 0.000 0.465 70 K N 4.982 125.281 120.400 -0.168 0.000 2.164 70 K HA 0.681 5.100 4.320 -0.107 -0.163 0.258 70 K C -1.826 174.598 176.600 -0.293 0.000 0.951 70 K CA -1.241 54.945 56.287 -0.168 0.000 0.844 70 K CB 3.369 35.785 32.500 -0.140 0.000 1.099 70 K HN 0.465 8.585 8.250 -0.217 0.000 0.435 71 I N 2.333 122.752 120.570 -0.252 0.000 2.647 71 I HA 0.574 4.578 4.170 -0.509 -0.139 0.295 71 I C -1.817 174.184 176.117 -0.193 0.000 1.078 71 I CA -1.725 59.397 61.300 -0.296 0.000 1.048 71 I CB 4.816 42.737 38.000 -0.131 0.000 1.239 71 I HN -0.205 7.908 8.210 -0.162 0.000 0.421 72 Y N 2.597 122.893 120.300 -0.007 0.000 2.328 72 Y HA 0.561 5.109 4.550 -0.002 0.000 0.333 72 Y C -0.817 175.083 175.900 0.000 0.000 0.958 72 Y CA -4.024 54.074 58.100 -0.003 0.000 1.167 72 Y CB -0.080 38.379 38.460 -0.002 0.000 1.151 72 Y HN 0.444 8.376 8.280 -0.345 0.141 0.470 73 A N 2.825 125.750 122.820 0.174 0.000 2.218 73 A HA 0.001 4.387 4.320 0.110 0.000 0.209 73 A C 0.128 177.755 177.584 0.072 0.000 1.168 73 A CA 0.880 52.980 52.037 0.105 0.000 0.804 73 A CB 0.342 19.380 19.000 0.064 0.000 0.834 73 A HN 0.060 8.296 8.150 0.144 0.000 0.482 74 D N -4.218 116.223 120.400 0.069 0.000 2.348 74 D HA -0.189 4.461 4.640 0.017 0.000 0.211 74 D C 1.549 177.836 176.300 -0.022 0.000 0.998 74 D CA 1.852 55.863 54.000 0.019 0.000 0.873 74 D CB -0.296 40.512 40.800 0.014 0.000 0.925 74 D HN 0.229 8.611 8.370 0.112 0.055 0.524 75 K N 0.139 120.508 120.400 -0.051 0.000 2.032 75 K HA -0.122 4.086 4.320 -0.187 0.000 0.209 75 K C 0.176 176.747 176.600 -0.048 0.000 1.048 75 K CA 3.890 60.099 56.287 -0.129 0.000 0.927 75 K CB -2.569 29.808 32.500 -0.205 0.000 0.712 75 K HN -0.370 7.832 8.250 0.006 0.052 0.441 76 P HA 0.003 4.429 4.420 0.009 0.000 0.215 76 P C 1.543 178.856 177.300 0.021 0.000 1.157 76 P CA 2.798 65.905 63.100 0.013 0.000 0.856 76 P CB -0.420 31.296 31.700 0.026 0.000 0.786 77 S N -0.309 115.404 115.700 0.022 0.000 2.383 77 S HA -0.331 4.164 4.470 0.042 0.000 0.229 77 S C 2.028 176.658 174.600 0.049 0.000 1.030 77 S CA 4.036 62.255 58.200 0.032 0.000 1.002 77 S CB -0.324 62.885 63.200 0.014 0.000 0.829 77 S HN -0.357 7.964 8.310 0.019 0.000 0.467 78 A N 0.630 123.466 122.820 0.027 0.000 1.968 78 A HA -0.193 4.165 4.320 0.063 0.000 0.217 78 A C 1.766 179.385 177.584 0.060 0.000 1.169 78 A CA 2.867 54.928 52.037 0.040 0.000 0.638 78 A CB -0.682 18.318 19.000 -0.001 0.000 0.812 78 A HN -0.032 8.110 8.150 0.006 0.011 0.446 79 M N -1.531 118.089 119.600 0.033 0.000 2.200 79 M HA -0.279 4.219 4.480 0.031 0.000 0.265 79 M C 1.607 177.934 176.300 0.045 0.000 1.066 79 M CA 2.440 57.758 55.300 0.030 0.000 1.127 79 M CB -0.022 32.584 32.600 0.009 0.000 1.379 79 M HN -0.577 7.625 8.290 0.016 0.097 0.420 80 L N -2.258 118.997 121.223 0.054 0.000 2.072 80 L HA -0.299 4.051 4.340 0.018 0.000 0.205 80 L C 1.546 178.442 176.870 0.043 0.000 1.079 80 L CA 2.507 57.373 54.840 0.044 0.000 0.752 80 L CB 0.118 42.208 42.059 0.052 0.000 0.906 80 L HN -0.112 8.150 8.230 0.055 0.000 0.436 81 Y N -3.183 117.105 120.300 -0.021 0.000 2.462 81 Y HA -0.045 4.446 4.550 -0.098 0.000 0.261 81 Y C -0.880 175.039 175.900 0.031 0.000 1.146 81 Y CA 0.039 58.114 58.100 -0.041 0.000 1.283 81 Y CB 1.489 39.924 38.460 -0.042 0.000 1.090 81 Y HN -0.773 7.627 8.280 0.200 0.000 0.526 82 E N -3.523 116.793 120.200 0.194 0.000 7.535 82 E HA -0.241 4.220 4.350 0.125 -0.036 0.448 82 E C -1.689 175.044 176.600 0.221 0.000 0.360 82 E CA 0.273 56.788 56.400 0.192 0.000 0.661 82 E CB -0.456 29.403 29.700 0.266 0.000 0.961 82 E HN -0.431 7.788 8.360 0.149 0.231 0.270 83 P HA -0.115 4.368 4.420 0.104 0.000 0.225 83 P C -0.507 176.851 177.300 0.097 0.000 1.156 83 P CA 1.693 64.852 63.100 0.097 0.000 0.787 83 P CB 0.329 32.055 31.700 0.043 0.000 0.802 84 D N -4.326 116.125 120.400 0.084 0.000 2.325 84 D HA 0.021 4.678 4.640 0.028 0.000 0.225 84 D C -1.100 175.217 176.300 0.028 0.000 1.096 84 D CA -0.357 53.662 54.000 0.032 0.000 0.844 84 D CB -0.067 40.720 40.800 -0.022 0.000 0.925 84 D HN 0.110 8.497 8.370 0.087 0.036 0.513 85 Y N -0.200 120.139 120.300 0.065 0.000 2.342 85 Y HA 0.039 4.611 4.550 0.037 0.000 0.334 85 Y C -0.391 175.584 175.900 0.124 0.000 1.067 85 Y CA -0.821 57.324 58.100 0.075 0.000 1.128 85 Y CB 2.190 40.682 38.460 0.053 0.000 1.200 85 Y HN -0.826 7.435 8.280 0.277 0.185 0.464 86 E N 5.258 125.703 120.200 0.410 0.000 2.271 86 E HA -0.117 4.341 4.350 0.180 0.000 0.255 86 E C -0.360 176.423 176.600 0.305 0.000 1.177 86 E CA 0.878 57.440 56.400 0.268 0.000 0.946 86 E CB -0.696 29.125 29.700 0.201 0.000 1.009 86 E HN 0.471 9.088 8.360 0.427 0.000 0.451 87 L N 5.690 127.045 121.223 0.219 0.000 2.162 87 L HA -0.009 4.484 4.340 0.256 0.000 0.205 87 L C 0.526 177.421 176.870 0.041 0.000 1.086 87 L CA 2.178 57.083 54.840 0.109 0.000 0.778 87 L CB 0.712 42.723 42.059 -0.080 0.000 0.928 87 L HN 0.318 8.647 8.230 0.165 0.000 0.446 88 I N -3.885 116.711 120.570 0.043 0.000 5.329 88 I HA -0.085 4.107 4.170 0.037 0.000 0.325 88 I C -1.561 174.571 176.117 0.026 0.000 1.054 88 I CA 0.722 62.037 61.300 0.025 0.000 1.623 88 I CB 1.029 39.024 38.000 -0.008 0.000 2.122 88 I HN -0.151 8.093 8.210 0.057 0.000 0.689 89 R N 0.410 120.922 120.500 0.021 0.000 2.690 89 R HA -0.265 4.084 4.340 0.016 0.000 0.306 89 R C -1.381 174.925 176.300 0.011 0.000 0.979 89 R CA 0.267 56.378 56.100 0.019 0.000 0.761 89 R CB -1.130 29.186 30.300 0.027 0.000 2.077 89 R HN 0.156 8.436 8.270 0.017 0.000 0.486 90 N N -1.815 116.888 118.700 0.004 0.000 2.454 90 N HA -0.028 4.714 4.740 0.003 0.000 0.321 90 N C -0.651 174.858 175.510 -0.003 0.000 0.690 90 N CA 1.285 54.336 53.050 0.001 0.000 0.556 90 N CB 1.513 40.000 38.487 0.001 0.000 2.430 90 N HN 0.449 8.830 8.380 0.002 0.000 1.189 91 G N -0.498 108.298 108.800 -0.007 0.000 2.661 91 G HA2 -0.207 3.745 3.960 -0.012 0.000 0.685 91 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.685 91 G C -2.243 172.650 174.900 -0.011 0.000 1.298 91 G CA -0.482 44.612 45.100 -0.009 0.000 0.855 91 G HN -0.020 8.265 8.290 -0.008 0.000 0.560 92 L N 0.483 121.699 121.223 -0.012 0.000 2.365 92 L HA 0.674 5.006 4.340 -0.013 0.000 0.267 92 L C 0.057 176.922 176.870 -0.009 0.000 1.033 92 L CA -0.297 54.535 54.840 -0.012 0.000 0.802 92 L CB 1.961 44.011 42.059 -0.015 0.000 1.267 92 L HN 0.715 8.938 8.230 -0.012 0.000 0.457 93 K N -0.577 119.818 120.400 -0.008 0.000 3.446 93 K HA 0.104 4.421 4.320 -0.006 0.000 0.168 93 K C -1.243 175.354 176.600 -0.006 0.000 1.108 93 K CA -0.384 55.899 56.287 -0.006 0.000 0.738 93 K CB -0.214 32.283 32.500 -0.005 0.000 0.912 93 K HN 0.023 8.268 8.250 -0.009 0.000 0.541 94 Q N 3.097 122.893 119.800 -0.007 0.000 3.041 94 Q HA -0.028 4.309 4.340 -0.006 0.000 0.372 94 Q C -0.206 175.791 176.000 -0.005 0.000 1.241 94 Q CA -0.338 55.461 55.803 -0.006 0.000 1.010 94 Q CB -1.485 27.249 28.738 -0.007 0.000 1.467 94 Q HN 0.417 8.683 8.270 -0.007 0.000 0.462 95 K N -2.208 118.189 120.400 -0.004 0.000 3.553 95 K HA -0.334 3.984 4.320 -0.003 0.000 0.303 95 K C -1.533 175.064 176.600 -0.003 0.000 1.327 95 K CA 1.299 57.584 56.287 -0.004 0.000 0.983 95 K CB -0.403 32.095 32.500 -0.003 0.000 1.275 95 K HN -0.018 8.152 8.250 -0.004 0.077 0.453 96 E N -3.546 116.652 120.200 -0.004 0.000 3.097 96 E HA -0.013 4.335 4.350 -0.003 0.000 0.325 96 E C -1.192 175.405 176.600 -0.005 0.000 1.093 96 E CA -0.108 56.289 56.400 -0.004 0.000 0.893 96 E CB 1.361 31.059 29.700 -0.003 0.000 1.209 96 E HN -0.508 7.767 8.360 -0.005 0.082 0.462 97 A N 4.560 127.377 122.820 -0.004 0.000 1.968 97 A HA -0.069 4.247 4.320 -0.006 0.000 0.217 97 A C 0.096 177.678 177.584 -0.005 0.000 1.169 97 A CA 1.678 53.712 52.037 -0.005 0.000 0.638 97 A CB 0.379 19.376 19.000 -0.004 0.000 0.812 97 A HN 0.147 8.295 8.150 -0.004 0.000 0.446 98 K N 0.000 120.398 120.400 -0.004 0.000 2.780 98 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 98 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 98 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 98 K HN 0.000 8.226 8.250 -0.003 0.022 0.543