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 2rpp_1_A DATA FIRST_RESID 7 DATA SEQUENCE GSSGSSGPVR DTKWLTLEVC RQFQRGTCSR SDEECKFAHP PKSCQVENGR DATA SEQUENCE VIACFDSLKG RCSRENCKYL HPPTHLKTQL EINSGPSSG 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 7 G C 0.000 174.901 174.900 0.002 0.000 0.946 7 G CA 0.000 45.101 45.100 0.002 0.000 0.502 8 S N 0.580 116.281 115.700 0.002 0.000 2.563 8 S HA 0.132 4.603 4.470 0.001 0.000 0.279 8 S C -1.338 173.263 174.600 0.001 0.000 1.155 8 S CA -0.106 58.095 58.200 0.002 0.000 0.928 8 S CB 0.878 64.079 63.200 0.002 0.000 1.107 8 S HN -0.078 8.233 8.310 0.002 0.000 0.462 9 S N 4.398 120.099 115.700 0.001 0.000 2.580 9 S HA 0.152 4.623 4.470 0.001 0.000 0.274 9 S C 0.744 175.345 174.600 0.001 0.000 1.329 9 S CA 0.060 58.261 58.200 0.001 0.000 1.036 9 S CB 0.867 64.068 63.200 0.001 0.000 0.919 9 S HN 0.244 8.555 8.310 0.001 0.000 0.515 10 G N 3.038 111.839 108.800 0.001 0.000 2.138 10 G HA2 -0.167 3.794 3.960 0.002 0.000 0.263 10 G HA3 -0.167 3.794 3.960 0.001 0.000 0.263 10 G C -1.388 173.512 174.900 0.001 0.000 1.103 10 G CA 0.347 45.448 45.100 0.001 0.000 1.014 10 G HN 0.232 8.523 8.290 0.001 0.000 0.418 11 S N 3.640 119.341 115.700 0.002 0.000 2.561 11 S HA 0.194 4.666 4.470 0.002 0.000 0.303 11 S C -0.894 173.708 174.600 0.002 0.000 1.110 11 S CA -0.294 57.907 58.200 0.002 0.000 1.034 11 S CB 1.581 64.782 63.200 0.002 0.000 1.010 11 S HN -0.116 8.195 8.310 0.002 0.000 0.482 12 S N 3.324 119.026 115.700 0.003 0.000 2.605 12 S HA 0.155 4.626 4.470 0.003 0.000 0.308 12 S C 0.391 174.993 174.600 0.004 0.000 1.113 12 S CA -0.206 57.996 58.200 0.003 0.000 1.049 12 S CB 1.196 64.398 63.200 0.003 0.000 1.001 12 S HN 0.276 8.587 8.310 0.002 0.000 0.480 13 G N 5.325 114.128 108.800 0.004 0.000 2.325 13 G HA2 -0.214 3.749 3.960 0.005 0.000 0.274 13 G HA3 -0.214 3.749 3.960 0.005 0.000 0.274 13 G C -1.343 173.560 174.900 0.005 0.000 0.921 13 G CA -0.475 44.628 45.100 0.005 0.000 1.340 13 G HN 0.286 8.578 8.290 0.004 0.000 0.447 14 P HA 0.024 4.447 4.420 0.005 0.000 0.288 14 P C -1.013 176.292 177.300 0.007 0.000 1.291 14 P CA -0.729 62.374 63.100 0.005 0.000 0.766 14 P CB 0.930 32.633 31.700 0.005 0.000 1.242 15 V N -4.231 115.688 119.914 0.008 0.000 2.628 15 V HA 0.309 4.436 4.120 0.011 0.000 0.306 15 V C -0.293 175.808 176.094 0.012 0.000 1.045 15 V CA -0.977 61.330 62.300 0.011 0.000 0.905 15 V CB 1.669 33.500 31.823 0.012 0.000 0.997 15 V HN -0.244 7.950 8.190 0.007 0.000 0.436 16 R N 4.299 124.808 120.500 0.015 0.000 2.705 16 R HA -0.185 4.161 4.340 0.009 0.000 0.264 16 R C -0.687 175.622 176.300 0.015 0.000 0.988 16 R CA 0.919 57.027 56.100 0.014 0.000 1.103 16 R CB 0.424 30.736 30.300 0.020 0.000 0.950 16 R HN 0.190 8.470 8.270 0.016 0.000 0.427 17 D N -0.017 120.382 120.400 -0.001 0.000 2.652 17 D HA -0.013 4.633 4.640 0.008 0.000 0.261 17 D C 0.645 176.926 176.300 -0.032 0.000 1.024 17 D CA 1.277 55.269 54.000 -0.013 0.000 0.958 17 D CB 0.877 41.654 40.800 -0.038 0.000 1.113 17 D HN 0.234 8.599 8.370 -0.008 0.000 0.471 18 T N -1.042 113.463 114.554 -0.082 0.000 3.414 18 T HA 0.164 4.360 4.350 -0.256 0.000 0.304 18 T C -0.024 174.623 174.700 -0.088 0.000 1.241 18 T CA -0.477 61.524 62.100 -0.166 0.000 1.076 18 T CB -0.297 68.442 68.868 -0.214 0.000 1.134 18 T HN -0.155 8.045 8.240 -0.067 0.000 0.759 19 K N 4.333 124.738 120.400 0.008 0.000 2.168 19 K HA 0.083 4.431 4.320 0.048 0.000 0.201 19 K C 0.430 177.113 176.600 0.138 0.000 1.049 19 K CA 1.458 57.801 56.287 0.093 0.000 0.974 19 K CB 1.029 33.623 32.500 0.157 0.000 0.792 19 K HN -0.106 8.150 8.250 0.063 0.031 0.463 20 W N -3.312 117.976 121.300 -0.020 0.000 3.269 20 W HA 0.134 4.789 4.660 -0.009 0.000 0.413 20 W C -1.538 174.972 176.519 -0.015 0.000 1.057 20 W CA -1.110 56.227 57.345 -0.013 0.000 1.953 20 W CB -1.026 28.428 29.460 -0.009 0.000 1.053 20 W HN -0.038 8.337 8.180 0.325 0.000 0.753 21 L N 0.255 121.278 121.223 -0.332 0.000 3.291 21 L HA 0.377 4.495 4.340 -0.371 0.000 0.307 21 L C -1.670 175.083 176.870 -0.194 0.000 1.303 21 L CA -0.816 53.786 54.840 -0.397 0.000 0.949 21 L CB -0.303 41.386 42.059 -0.615 0.000 1.375 21 L HN -0.498 7.503 8.230 -0.218 0.099 0.596 22 T N -1.764 112.738 114.554 -0.086 0.000 2.908 22 T HA 0.576 5.049 4.350 -0.032 -0.143 0.290 22 T C -1.356 173.350 174.700 0.009 0.000 1.034 22 T CA -2.075 60.009 62.100 -0.027 0.000 1.010 22 T CB 2.650 71.518 68.868 -0.000 0.000 1.068 22 T HN -0.566 7.641 8.240 -0.055 0.000 0.481 23 L N 0.617 121.863 121.223 0.038 0.000 2.482 23 L HA 0.347 4.726 4.340 0.065 0.000 0.263 23 L C -1.377 175.562 176.870 0.115 0.000 0.957 23 L CA -0.565 54.316 54.840 0.068 0.000 0.836 23 L CB 4.293 46.384 42.059 0.052 0.000 1.324 23 L HN -0.129 8.126 8.230 0.042 0.000 0.406 24 E N 3.485 123.780 120.200 0.158 0.000 2.292 24 E HA -0.122 4.310 4.350 0.137 0.000 0.265 24 E C -0.324 176.420 176.600 0.241 0.000 1.093 24 E CA 0.369 56.883 56.400 0.191 0.000 0.922 24 E CB 0.212 30.051 29.700 0.232 0.000 1.001 24 E HN 0.360 8.811 8.360 0.151 0.000 0.444 25 V N 4.723 124.740 119.914 0.171 0.000 2.617 25 V HA -0.340 3.926 4.120 0.244 0.000 0.304 25 V C 0.234 176.394 176.094 0.110 0.000 1.040 25 V CA 1.417 63.835 62.300 0.196 0.000 1.149 25 V CB 0.389 32.328 31.823 0.194 0.000 0.914 25 V HN 0.018 8.289 8.190 0.136 0.000 0.487 26 C N 7.887 127.271 119.300 0.141 0.000 2.519 26 C HA -0.176 3.788 4.460 -0.827 0.000 0.402 26 C C 1.354 176.276 174.990 -0.113 0.000 1.475 26 C CA 1.038 59.949 59.018 -0.179 0.000 1.504 26 C CB -0.047 27.769 27.740 0.127 0.000 2.454 26 C HN -0.001 8.423 8.230 0.323 0.000 0.615 27 R N 7.228 127.567 120.500 -0.267 0.000 2.094 27 R HA -0.488 3.793 4.340 -0.098 0.000 0.239 27 R C 1.457 177.692 176.300 -0.108 0.000 1.137 27 R CA 4.261 60.272 56.100 -0.148 0.000 0.943 27 R CB -0.019 30.188 30.300 -0.155 0.000 0.850 27 R HN 0.579 8.551 8.270 -0.497 0.000 0.433 28 Q N -2.485 117.247 119.800 -0.113 0.000 2.045 28 Q HA -0.324 3.973 4.340 -0.072 0.000 0.206 28 Q C 2.286 178.250 176.000 -0.061 0.000 0.991 28 Q CA 2.622 58.382 55.803 -0.072 0.000 0.851 28 Q CB -0.651 28.058 28.738 -0.047 0.000 0.911 28 Q HN 0.163 8.334 8.270 -0.166 0.000 0.418 29 F N 1.486 121.302 119.950 -0.224 0.000 2.063 29 F HA -0.473 3.879 4.527 -0.292 0.000 0.298 29 F C 1.699 177.408 175.800 -0.153 0.000 1.105 29 F CA 2.999 60.836 58.000 -0.271 0.000 1.215 29 F CB -0.337 38.414 39.000 -0.414 0.000 0.972 29 F HN -0.830 7.480 8.300 0.018 0.000 0.483 30 Q N -2.291 117.274 119.800 -0.392 0.000 2.014 30 Q HA -0.441 3.475 4.340 -0.706 0.000 0.207 30 Q C 2.508 178.315 176.000 -0.322 0.000 0.993 30 Q CA 2.513 58.052 55.803 -0.441 0.000 0.850 30 Q CB -0.179 28.439 28.738 -0.200 0.000 0.916 30 Q HN -0.600 7.603 8.270 -0.112 0.000 0.417 31 R N -3.607 116.775 120.500 -0.198 0.000 2.152 31 R HA -0.221 4.041 4.340 -0.131 0.000 0.232 31 R C 1.123 177.337 176.300 -0.143 0.000 1.117 31 R CA 0.915 56.930 56.100 -0.141 0.000 0.981 31 R CB 0.525 30.768 30.300 -0.094 0.000 0.870 31 R HN -0.528 7.644 8.270 -0.163 0.000 0.451 32 G N -1.774 106.925 108.800 -0.168 0.000 2.207 32 G HA2 -0.303 3.646 3.960 -0.145 0.000 0.216 32 G HA3 -0.303 3.586 3.960 -0.119 0.000 0.216 32 G C -0.432 174.431 174.900 -0.062 0.000 1.053 32 G CA -0.164 44.861 45.100 -0.126 0.000 0.764 32 G HN 0.126 8.068 8.290 -0.193 0.232 0.495 33 T N -0.864 113.660 114.554 -0.050 0.000 3.487 33 T HA 0.227 4.567 4.350 -0.017 0.000 0.287 33 T C -1.215 173.481 174.700 -0.007 0.000 1.004 33 T CA -0.972 61.114 62.100 -0.024 0.000 0.977 33 T CB 0.428 69.280 68.868 -0.027 0.000 1.180 33 T HN -0.378 7.716 8.240 -0.064 0.108 0.490 34 C N 1.574 120.875 119.300 0.001 0.000 2.317 34 C HA 0.187 4.662 4.460 0.026 0.000 0.306 34 C C -0.342 174.670 174.990 0.036 0.000 1.087 34 C CA -1.672 57.354 59.018 0.014 0.000 1.529 34 C CB -1.712 26.008 27.740 -0.035 0.000 1.880 34 C HN 0.100 8.331 8.230 0.002 0.000 0.417 35 S N 5.656 121.382 115.700 0.044 0.000 2.840 35 S HA -0.001 4.498 4.470 0.048 0.000 0.235 35 S C -0.724 173.916 174.600 0.067 0.000 0.968 35 S CA 0.442 58.671 58.200 0.049 0.000 1.026 35 S CB -0.134 63.087 63.200 0.035 0.000 0.788 35 S HN 0.377 8.710 8.310 0.039 0.000 0.487 36 R N 0.313 120.874 120.500 0.101 0.000 2.437 36 R HA 0.336 4.870 4.340 0.089 -0.140 0.310 36 R C -0.696 175.714 176.300 0.183 0.000 0.955 36 R CA -1.254 54.924 56.100 0.129 0.000 0.851 36 R CB 2.171 32.563 30.300 0.154 0.000 1.161 36 R HN -0.881 7.319 8.270 0.101 0.131 0.446 37 S N 4.390 120.160 115.700 0.117 0.000 2.641 37 S HA -0.140 4.407 4.470 0.128 0.000 0.251 37 S C 0.797 175.441 174.600 0.074 0.000 1.332 37 S CA 0.605 58.866 58.200 0.103 0.000 0.968 37 S CB 1.365 64.596 63.200 0.051 0.000 0.987 37 S HN -0.073 8.548 8.310 0.080 -0.262 0.587 38 D N -2.996 117.407 120.400 0.005 0.000 2.194 38 D HA -0.124 4.337 4.640 -0.298 0.000 0.204 38 D C 1.126 177.445 176.300 0.031 0.000 0.964 38 D CA 2.465 56.408 54.000 -0.095 0.000 0.846 38 D CB -0.372 40.374 40.800 -0.090 0.000 0.962 38 D HN 0.348 8.731 8.370 0.023 0.000 0.490 39 E N -2.127 118.101 120.200 0.047 0.000 2.481 39 E HA -0.093 4.393 4.350 0.227 0.000 0.195 39 E C 0.732 177.288 176.600 -0.072 0.000 1.047 39 E CA 1.255 57.694 56.400 0.064 0.000 0.867 39 E CB 0.053 29.776 29.700 0.038 0.000 0.858 39 E HN -0.407 7.968 8.360 0.026 0.000 0.513 40 E N -1.865 118.308 120.200 -0.046 0.000 2.152 40 E HA 0.038 4.328 4.350 -0.099 0.000 0.195 40 E C -0.146 176.417 176.600 -0.063 0.000 0.934 40 E CA 0.830 57.194 56.400 -0.059 0.000 0.869 40 E CB 1.745 31.448 29.700 0.004 0.000 0.842 40 E HN -0.508 7.671 8.360 -0.003 0.180 0.472 41 C N 0.006 119.321 119.300 0.024 0.000 2.637 41 C HA -0.032 4.502 4.460 0.123 0.000 0.418 41 C C 0.912 175.925 174.990 0.038 0.000 1.319 41 C CA 0.458 59.543 59.018 0.111 0.000 1.949 41 C CB -0.023 27.905 27.740 0.313 0.000 2.639 41 C HN -0.193 7.958 8.230 0.048 0.107 0.594 42 K N 6.259 126.659 120.400 0.000 0.000 2.968 42 K HA -0.025 4.272 4.320 -0.037 0.000 0.249 42 K C -1.808 174.516 176.600 -0.459 0.000 1.062 42 K CA 0.621 56.797 56.287 -0.186 0.000 1.215 42 K CB -1.190 31.126 32.500 -0.308 0.000 1.097 42 K HN 0.209 8.506 8.250 0.077 0.000 0.462 43 F N -2.242 117.730 119.950 0.037 0.000 2.675 43 F HA 0.108 4.653 4.527 0.030 0.000 0.324 43 F C -1.403 174.277 175.800 -0.202 0.000 1.106 43 F CA -1.293 56.709 58.000 0.003 0.000 0.970 43 F CB 3.354 42.439 39.000 0.142 0.000 1.385 43 F HN -0.976 7.263 8.300 0.113 0.129 0.489 44 A N 0.315 123.207 122.820 0.119 0.000 2.276 44 A HA 0.320 4.516 4.320 -0.206 0.000 0.316 44 A C -1.763 175.816 177.584 -0.008 0.000 1.229 44 A CA -0.924 51.081 52.037 -0.053 0.000 0.851 44 A CB 1.406 20.418 19.000 0.019 0.000 1.165 44 A HN 0.642 8.976 8.150 0.307 0.000 0.513 45 H N 5.054 123.964 119.070 -0.266 0.000 2.683 45 H HA 0.276 4.218 4.556 -1.023 0.000 0.270 45 H C -2.120 172.918 175.328 -0.483 0.000 1.201 45 H CA -4.002 51.578 56.048 -0.781 0.000 1.277 45 H CB 0.675 29.818 29.762 -1.031 0.000 1.400 45 H HN 0.392 8.467 8.280 -0.342 0.000 0.504 46 P HA 0.061 4.512 4.420 0.050 0.000 0.271 46 P C -2.095 175.304 177.300 0.165 0.000 1.216 46 P CA -1.531 61.620 63.100 0.085 0.000 0.771 46 P CB -0.390 31.411 31.700 0.167 0.000 0.864 47 P HA 0.039 4.550 4.420 0.151 0.000 0.275 47 P C -0.544 176.829 177.300 0.122 0.000 1.270 47 P CA -0.911 62.257 63.100 0.114 0.000 0.791 47 P CB 1.018 32.742 31.700 0.040 0.000 1.089 48 K N -0.776 119.678 120.400 0.090 0.000 2.097 48 K HA -0.272 4.090 4.320 0.069 0.000 0.205 48 K C 0.975 177.595 176.600 0.034 0.000 1.050 48 K CA 2.604 58.926 56.287 0.059 0.000 0.938 48 K CB 0.111 32.634 32.500 0.039 0.000 0.718 48 K HN 0.194 8.493 8.250 0.081 0.000 0.442 49 S N -1.380 114.333 115.700 0.022 0.000 2.368 49 S HA -0.171 4.297 4.470 -0.002 0.000 0.225 49 S C 0.214 174.811 174.600 -0.004 0.000 1.030 49 S CA 1.241 59.442 58.200 0.002 0.000 0.999 49 S CB -0.291 62.904 63.200 -0.008 0.000 0.844 49 S HN -0.364 7.961 8.310 0.024 0.000 0.459 50 C N 2.634 121.941 119.300 0.012 0.000 2.648 50 C HA -0.229 4.208 4.460 -0.030 0.004 0.419 50 C C -0.311 174.693 174.990 0.023 0.000 1.352 50 C CA 0.724 59.748 59.018 0.011 0.000 1.816 50 C CB 0.030 27.801 27.740 0.052 0.000 2.598 50 C HN -0.217 8.027 8.230 0.024 0.000 0.598 51 Q N 5.914 125.709 119.800 -0.008 0.000 2.297 51 Q HA -0.103 4.245 4.340 0.014 0.000 0.267 51 Q C -1.272 174.761 176.000 0.054 0.000 1.006 51 Q CA 0.143 55.953 55.803 0.011 0.000 0.896 51 Q CB 0.642 29.369 28.738 -0.017 0.000 1.186 51 Q HN -0.102 8.134 8.270 -0.057 0.000 0.392 52 V N 6.875 126.826 119.914 0.062 0.000 2.439 52 V HA -0.040 4.142 4.120 0.102 0.000 0.282 52 V C -0.356 175.776 176.094 0.064 0.000 1.039 52 V CA -0.448 61.902 62.300 0.083 0.000 0.913 52 V CB 1.170 33.050 31.823 0.096 0.000 0.983 52 V HN 0.111 8.330 8.190 0.047 0.000 0.460 53 E N 6.338 126.580 120.200 0.071 0.000 2.345 53 E HA 0.065 4.444 4.350 0.048 0.000 0.259 53 E C -0.428 176.200 176.600 0.046 0.000 1.117 53 E CA -1.766 54.667 56.400 0.056 0.000 0.913 53 E CB 2.312 32.048 29.700 0.059 0.000 1.057 53 E HN 0.138 8.550 8.360 0.086 0.000 0.432 54 N N 1.904 120.625 118.700 0.034 0.000 2.394 54 N HA -0.258 4.495 4.740 0.021 0.000 0.277 54 N C 0.371 175.899 175.510 0.031 0.000 1.346 54 N CA 1.031 54.096 53.050 0.026 0.000 0.910 54 N CB -1.368 37.131 38.487 0.020 0.000 1.201 54 N HN 0.318 8.717 8.380 0.033 0.000 0.488 55 G N 1.819 110.637 108.800 0.029 0.000 2.212 55 G HA2 -0.475 3.502 3.960 0.029 0.000 0.267 55 G HA3 -0.475 3.501 3.960 0.027 0.000 0.267 55 G C -1.085 173.847 174.900 0.053 0.000 1.002 55 G CA 0.688 45.808 45.100 0.034 0.000 0.729 55 G HN 0.397 8.701 8.290 0.024 0.000 0.517 56 R N -3.023 117.515 120.500 0.063 0.000 2.733 56 R HA 0.410 4.804 4.340 0.088 0.000 0.272 56 R C -3.048 173.303 176.300 0.086 0.000 1.029 56 R CA -0.710 55.435 56.100 0.075 0.000 0.888 56 R CB 4.192 34.528 30.300 0.060 0.000 1.251 56 R HN -0.279 7.833 8.270 0.058 0.192 0.464 57 V N -0.484 119.484 119.914 0.090 0.000 2.932 57 V HA 0.335 4.516 4.120 0.101 0.000 0.307 57 V C -2.934 173.207 176.094 0.078 0.000 1.147 57 V CA -2.007 60.353 62.300 0.099 0.000 0.951 57 V CB 3.712 35.609 31.823 0.125 0.000 1.031 57 V HN -0.269 7.973 8.190 0.086 0.000 0.426 58 I N 6.116 126.743 120.570 0.096 0.000 2.395 58 I HA 0.328 4.641 4.170 -0.021 -0.156 0.289 58 I C -1.240 174.904 176.117 0.044 0.000 1.023 58 I CA -0.792 60.532 61.300 0.040 0.000 1.350 58 I CB 1.135 39.163 38.000 0.047 0.000 1.409 58 I HN 0.549 8.840 8.210 0.135 0.000 0.507 59 A N 6.619 129.398 122.820 -0.069 0.000 2.363 59 A HA 0.292 4.788 4.320 0.017 -0.166 0.270 59 A C -0.569 176.920 177.584 -0.158 0.000 1.121 59 A CA -1.136 50.858 52.037 -0.072 0.000 0.800 59 A CB 0.770 19.706 19.000 -0.108 0.000 1.052 59 A HN 0.071 8.040 8.150 -0.119 0.110 0.493 60 C N 4.582 123.840 119.300 -0.070 0.000 2.702 60 C HA -0.128 4.297 4.460 -0.058 0.000 0.411 60 C C 0.490 175.370 174.990 -0.183 0.000 1.286 60 C CA 1.602 60.556 59.018 -0.107 0.000 1.979 60 C CB 0.680 28.270 27.740 -0.250 0.000 2.728 60 C HN 0.348 8.466 8.230 -0.003 0.110 0.652 61 F N 3.819 123.595 119.950 -0.291 0.000 2.148 61 F HA -0.162 4.176 4.527 -0.316 0.000 0.285 61 F C 1.213 176.910 175.800 -0.172 0.000 1.092 61 F CA 2.818 60.663 58.000 -0.258 0.000 1.218 61 F CB 0.772 39.638 39.000 -0.224 0.000 1.059 61 F HN 0.488 8.802 8.300 0.023 0.000 0.490 62 D N -1.047 119.198 120.400 -0.257 0.000 2.133 62 D HA -0.340 4.004 4.640 -0.494 0.000 0.195 62 D C 2.098 178.210 176.300 -0.314 0.000 0.997 62 D CA 3.630 57.439 54.000 -0.318 0.000 0.840 62 D CB -0.436 40.307 40.800 -0.094 0.000 0.947 62 D HN 0.222 8.613 8.370 0.035 0.000 0.452 63 S N 0.587 116.074 115.700 -0.356 0.000 2.372 63 S HA -0.360 3.964 4.470 -0.243 0.000 0.227 63 S C 2.161 176.618 174.600 -0.239 0.000 1.044 63 S CA 3.123 61.101 58.200 -0.371 0.000 1.050 63 S CB -0.128 62.624 63.200 -0.747 0.000 0.901 63 S HN -0.627 7.446 8.310 -0.381 0.008 0.447 64 L N 0.570 121.630 121.223 -0.271 0.000 2.137 64 L HA -0.325 3.925 4.340 -0.151 0.000 0.213 64 L C 1.773 178.535 176.870 -0.180 0.000 1.085 64 L CA 2.383 57.099 54.840 -0.205 0.000 0.760 64 L CB -0.654 41.275 42.059 -0.217 0.000 0.893 64 L HN -0.492 7.545 8.230 -0.321 0.001 0.434 65 K N -4.443 115.817 120.400 -0.234 0.000 2.217 65 K HA -0.099 4.134 4.320 -0.146 0.000 0.202 65 K C 1.311 177.848 176.600 -0.105 0.000 1.051 65 K CA 0.335 56.520 56.287 -0.172 0.000 0.952 65 K CB 0.426 32.804 32.500 -0.204 0.000 0.736 65 K HN 0.130 8.046 8.250 -0.316 0.144 0.453 66 G N -1.863 106.880 108.800 -0.095 0.000 2.253 66 G HA2 -0.227 3.740 3.960 -0.033 0.000 0.209 66 G HA3 -0.227 3.709 3.960 -0.040 0.000 0.209 66 G C -1.135 173.752 174.900 -0.022 0.000 0.997 66 G CA -0.251 44.821 45.100 -0.046 0.000 0.640 66 G HN 0.259 8.312 8.290 -0.127 0.160 0.496 67 R N -0.460 120.018 120.500 -0.037 0.000 2.468 67 R HA 0.366 4.713 4.340 0.013 0.000 0.302 67 R C -1.398 174.896 176.300 -0.009 0.000 1.041 67 R CA -1.272 54.822 56.100 -0.010 0.000 0.899 67 R CB 0.466 30.757 30.300 -0.014 0.000 1.167 67 R HN -0.442 7.717 8.270 -0.071 0.069 0.483 68 C N 3.975 123.300 119.300 0.041 0.000 2.364 68 C HA 0.267 4.735 4.460 0.014 0.000 0.356 68 C C -0.149 174.884 174.990 0.071 0.000 1.201 68 C CA -0.290 58.767 59.018 0.065 0.000 2.227 68 C CB 1.297 29.156 27.740 0.198 0.000 2.387 68 C HN 0.451 8.724 8.230 0.072 0.000 0.546 69 S N 1.965 117.705 115.700 0.067 0.000 2.731 69 S HA 0.057 4.555 4.470 0.048 0.000 0.244 69 S C -0.384 174.254 174.600 0.062 0.000 1.084 69 S CA 0.217 58.450 58.200 0.056 0.000 0.877 69 S CB 0.736 63.963 63.200 0.046 0.000 0.798 69 S HN 0.233 8.584 8.310 0.068 0.000 0.496 70 R N 3.753 124.300 120.500 0.078 0.000 2.730 70 R HA -0.257 4.115 4.340 0.054 0.000 0.327 70 R C 1.899 178.232 176.300 0.055 0.000 0.825 70 R CA 0.806 56.948 56.100 0.069 0.000 1.130 70 R CB -0.307 30.048 30.300 0.092 0.000 0.883 70 R HN 0.171 8.493 8.270 0.087 0.000 0.407 71 E N 5.611 125.830 120.200 0.031 0.000 2.023 71 E HA -0.364 3.997 4.350 0.019 0.000 0.196 71 E C 0.226 176.830 176.600 0.007 0.000 1.003 71 E CA 2.532 58.942 56.400 0.017 0.000 0.809 71 E CB 0.105 29.811 29.700 0.010 0.000 0.755 71 E HN 0.551 8.928 8.360 0.028 0.000 0.449 72 N N -2.629 116.069 118.700 -0.003 0.000 2.455 72 N HA -0.006 4.723 4.740 -0.017 0.000 0.258 72 N C -1.177 174.312 175.510 -0.035 0.000 1.158 72 N CA -1.149 51.890 53.050 -0.019 0.000 0.893 72 N CB -1.415 37.056 38.487 -0.026 0.000 1.173 72 N HN -0.295 8.084 8.380 -0.002 0.000 0.503 73 C N 2.150 121.448 119.300 -0.004 0.000 2.155 73 C HA -0.204 4.231 4.460 -0.041 0.000 0.396 73 C C 1.085 176.022 174.990 -0.087 0.000 1.545 73 C CA 1.622 60.639 59.018 -0.002 0.000 1.442 73 C CB 0.102 27.944 27.740 0.170 0.000 2.553 73 C HN -0.495 7.562 8.230 0.022 0.186 0.598 74 K N 6.249 126.468 120.400 -0.301 0.000 2.314 74 K HA -0.096 4.122 4.320 -0.170 0.000 0.198 74 K C -0.718 175.721 176.600 -0.269 0.000 1.045 74 K CA 1.173 57.257 56.287 -0.337 0.000 0.988 74 K CB 0.277 32.492 32.500 -0.476 0.000 0.783 74 K HN 0.276 8.256 8.250 -0.450 0.000 0.484 75 Y N -2.118 118.224 120.300 0.071 0.000 2.299 75 Y HA 0.073 4.720 4.550 0.050 -0.067 0.326 75 Y C 0.646 176.637 175.900 0.151 0.000 1.164 75 Y CA -0.540 57.600 58.100 0.067 0.000 1.234 75 Y CB 0.468 38.938 38.460 0.016 0.000 1.219 75 Y HN -0.884 7.097 8.280 -0.444 0.033 0.497 76 L N 0.471 121.861 121.223 0.279 0.000 2.418 76 L HA 0.333 4.833 4.340 0.268 0.000 0.265 76 L C -1.203 175.859 176.870 0.320 0.000 1.143 76 L CA -1.007 53.988 54.840 0.260 0.000 0.809 76 L CB 2.605 44.744 42.059 0.134 0.000 1.124 76 L HN -0.117 8.261 8.230 0.246 0.000 0.456 77 H N 3.627 122.698 119.070 0.002 0.000 2.724 77 H HA 0.324 4.866 4.556 -0.024 0.000 0.278 77 H C -1.785 173.504 175.328 -0.064 0.000 1.159 77 H CA -3.752 52.280 56.048 -0.026 0.000 1.254 77 H CB -0.220 29.527 29.762 -0.024 0.000 1.412 77 H HN 0.211 8.662 8.280 0.285 0.000 0.488 78 P HA 0.250 4.614 4.420 -0.094 0.000 0.271 78 P C -2.206 175.013 177.300 -0.135 0.000 1.218 78 P CA -1.771 61.279 63.100 -0.083 0.000 0.780 78 P CB -0.286 31.354 31.700 -0.100 0.000 0.901 79 P HA 0.121 4.452 4.420 -0.148 0.000 0.272 79 P C 1.246 178.323 177.300 -0.372 0.000 1.240 79 P CA -0.682 62.235 63.100 -0.305 0.000 0.791 79 P CB 1.349 32.788 31.700 -0.434 0.000 0.978 80 T N 1.514 115.938 114.554 -0.216 0.000 2.622 80 T HA -0.415 3.865 4.350 -0.117 0.000 0.266 80 T C 1.629 176.227 174.700 -0.169 0.000 1.047 80 T CA 5.409 67.428 62.100 -0.135 0.000 1.159 80 T CB -0.258 68.590 68.868 -0.034 0.000 0.863 80 T HN 0.598 8.765 8.240 -0.121 0.000 0.422 81 H N -1.880 117.165 119.070 -0.043 0.000 2.496 81 H HA -0.248 4.283 4.556 -0.042 0.000 0.296 81 H C 0.738 176.029 175.328 -0.062 0.000 1.107 81 H CA 2.294 58.312 56.048 -0.051 0.000 1.263 81 H CB -1.318 28.409 29.762 -0.059 0.000 1.369 81 H HN 0.406 8.694 8.280 0.013 0.000 0.541 82 L N -1.430 119.490 121.223 -0.505 0.000 2.316 82 L HA 0.053 4.299 4.340 -0.157 0.000 0.207 82 L C 1.301 178.075 176.870 -0.160 0.000 1.070 82 L CA 0.665 55.327 54.840 -0.297 0.000 0.820 82 L CB 0.428 42.256 42.059 -0.386 0.000 0.992 82 L HN -0.646 6.916 8.230 -0.792 0.193 0.466 83 K N -0.141 120.162 120.400 -0.161 0.000 2.107 83 K HA -0.457 3.820 4.320 -0.073 0.000 0.211 83 K C 2.536 179.119 176.600 -0.028 0.000 1.049 83 K CA 3.562 59.801 56.287 -0.080 0.000 0.927 83 K CB -0.319 32.138 32.500 -0.072 0.000 0.714 83 K HN 0.155 8.071 8.250 -0.230 0.196 0.452 84 T N 0.520 115.055 114.554 -0.030 0.000 2.624 84 T HA -0.428 3.926 4.350 0.006 0.000 0.268 84 T C 1.851 176.555 174.700 0.007 0.000 1.041 84 T CA 4.845 66.942 62.100 -0.005 0.000 1.159 84 T CB -0.513 68.352 68.868 -0.005 0.000 0.863 84 T HN -0.671 7.531 8.240 -0.051 0.007 0.434 85 Q N 0.408 120.203 119.800 -0.008 0.000 2.082 85 Q HA -0.383 3.960 4.340 0.004 0.000 0.211 85 Q C 2.419 178.439 176.000 0.033 0.000 1.002 85 Q CA 3.279 59.083 55.803 0.002 0.000 0.868 85 Q CB -0.644 28.083 28.738 -0.018 0.000 0.931 85 Q HN -0.425 7.829 8.270 -0.027 0.000 0.414 86 L N -4.245 117.004 121.223 0.044 0.000 2.089 86 L HA -0.355 4.044 4.340 0.098 0.000 0.213 86 L C 1.776 178.738 176.870 0.154 0.000 1.079 86 L CA 2.590 57.492 54.840 0.105 0.000 0.758 86 L CB -0.477 41.647 42.059 0.108 0.000 0.891 86 L HN -0.537 7.703 8.230 0.016 0.000 0.433 87 E N -2.768 117.497 120.200 0.108 0.000 2.046 87 E HA -0.243 4.163 4.350 0.094 0.000 0.190 87 E C 2.061 178.685 176.600 0.041 0.000 0.982 87 E CA 1.842 58.287 56.400 0.075 0.000 0.800 87 E CB 0.240 29.965 29.700 0.042 0.000 0.756 87 E HN -0.371 7.907 8.360 0.078 0.129 0.449 88 I N -2.342 118.248 120.570 0.032 0.000 2.143 88 I HA -0.455 3.721 4.170 0.011 0.000 0.245 88 I C 0.543 176.675 176.117 0.025 0.000 1.068 88 I CA 2.893 64.206 61.300 0.020 0.000 1.326 88 I CB 0.252 38.262 38.000 0.017 0.000 1.028 88 I HN -0.297 7.868 8.210 0.033 0.064 0.412 89 N N -4.825 113.902 118.700 0.045 0.000 2.738 89 N HA -0.339 4.444 4.740 0.072 0.000 0.249 89 N C -1.023 174.508 175.510 0.035 0.000 1.047 89 N CA 0.634 53.714 53.050 0.051 0.000 0.707 89 N CB -1.219 37.291 38.487 0.038 0.000 0.937 89 N HN -0.529 7.881 8.380 0.056 0.005 0.545 90 S N -0.840 114.880 115.700 0.033 0.000 2.931 90 S HA -0.223 4.259 4.470 0.021 0.000 0.342 90 S C 0.815 175.431 174.600 0.027 0.000 1.220 90 S CA 2.026 60.242 58.200 0.027 0.000 1.045 90 S CB 0.247 63.465 63.200 0.030 0.000 0.758 90 S HN -0.164 8.168 8.310 0.036 0.000 0.508 91 G N 4.322 113.134 108.800 0.020 0.000 2.344 91 G HA2 -0.100 3.871 3.960 0.018 0.000 0.252 91 G HA3 -0.100 3.873 3.960 0.022 0.000 0.252 91 G C -2.364 172.543 174.900 0.013 0.000 1.415 91 G CA -1.053 44.058 45.100 0.019 0.000 1.224 91 G HN 0.013 8.313 8.290 0.017 0.000 0.616 92 P HA 0.206 4.627 4.420 0.002 0.000 0.272 92 P C -0.969 176.333 177.300 0.004 0.000 1.223 92 P CA -0.969 62.134 63.100 0.005 0.000 0.784 92 P CB 1.039 32.742 31.700 0.004 0.000 0.923 93 S N 0.898 116.599 115.700 0.001 0.000 2.474 93 S HA 0.059 4.530 4.470 0.002 0.000 0.276 93 S C 0.030 174.630 174.600 0.000 0.000 1.227 93 S CA 0.144 58.344 58.200 0.000 0.000 1.050 93 S CB 0.492 63.690 63.200 -0.004 0.000 0.939 93 S HN -0.040 8.268 8.310 -0.002 0.000 0.490 94 S N 4.784 120.485 115.700 0.002 0.000 2.596 94 S HA 0.208 4.678 4.470 0.001 0.000 0.248 94 S C -0.811 173.789 174.600 0.001 0.000 1.162 94 S CA -0.196 58.005 58.200 0.002 0.000 1.185 94 S CB 0.268 63.471 63.200 0.004 0.000 0.833 94 S HN 0.274 8.586 8.310 0.003 0.000 0.472 95 G N 0.000 108.800 108.800 -0.001 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 95 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 95 G HN 0.000 8.196 8.290 -0.001 0.093 0.925