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 1ttn_15_A DATA FIRST_RESID 21 DATA SEQUENCE GYECQLRLRL STGKDLKLVV RSTDTVFHMK RRLHAAEGVE PGSQRWFFSG DATA SEQUENCE RPLTDKMKFE ELKIPKDYVV QVIVSQPVQN 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 4.191 3.960 0.385 0.000 0.244 21 G C 0.000 174.985 174.900 0.141 0.000 0.946 21 G CA 0.000 45.244 45.100 0.240 0.000 0.502 22 Y N 1.505 121.817 120.300 0.020 0.000 2.333 22 Y HA 0.007 4.542 4.550 -0.025 0.000 0.287 22 Y C -0.789 175.101 175.900 -0.016 0.000 1.149 22 Y CA 1.285 59.379 58.100 -0.010 0.000 1.193 22 Y CB 2.114 40.568 38.460 -0.009 0.000 1.175 22 Y HN -0.130 8.292 8.280 0.235 0.000 0.518 23 E N 0.918 121.261 120.200 0.240 0.000 2.121 23 E HA 0.111 4.475 4.350 0.023 0.000 0.255 23 E C -1.404 175.227 176.600 0.051 0.000 0.906 23 E CA -0.898 55.576 56.400 0.123 0.000 0.745 23 E CB -0.449 29.370 29.700 0.198 0.000 1.155 23 E HN -0.156 8.386 8.360 0.304 0.000 0.424 24 C N 5.155 124.457 119.300 0.003 0.000 2.379 24 C HA 0.191 4.646 4.460 -0.007 0.000 0.323 24 C C -2.224 172.759 174.990 -0.012 0.000 1.262 24 C CA -0.751 58.261 59.018 -0.010 0.000 1.581 24 C CB 3.537 31.266 27.740 -0.018 0.000 2.221 24 C HN 0.441 8.655 8.230 -0.027 0.000 0.497 25 Q N 5.585 125.382 119.800 -0.005 0.000 2.347 25 Q HA 0.508 5.003 4.340 0.003 -0.153 0.265 25 Q C -2.215 173.798 176.000 0.021 0.000 1.024 25 Q CA -1.243 54.565 55.803 0.008 0.000 0.731 25 Q CB 3.178 31.927 28.738 0.019 0.000 1.245 25 Q HN 0.300 8.564 8.270 -0.010 0.000 0.472 26 L N 7.059 128.296 121.223 0.022 0.000 2.307 26 L HA 0.449 4.826 4.340 0.063 0.000 0.284 26 L C -2.109 174.801 176.870 0.066 0.000 1.023 26 L CA -1.922 52.945 54.840 0.044 0.000 0.810 26 L CB 3.108 45.179 42.059 0.020 0.000 1.231 26 L HN 0.025 8.263 8.230 0.012 0.000 0.423 27 R N 5.178 125.738 120.500 0.100 0.000 2.254 27 R HA 0.236 4.621 4.340 0.076 0.000 0.318 27 R C -1.521 174.849 176.300 0.116 0.000 1.031 27 R CA -1.173 54.986 56.100 0.099 0.000 0.905 27 R CB 0.895 31.258 30.300 0.106 0.000 1.050 27 R HN 0.012 8.359 8.270 0.127 0.000 0.456 28 L N 3.396 124.677 121.223 0.097 0.000 2.282 28 L HA 0.641 5.291 4.340 0.143 -0.224 0.288 28 L C -0.360 176.569 176.870 0.098 0.000 1.033 28 L CA -1.971 52.936 54.840 0.112 0.000 0.807 28 L CB 0.581 42.699 42.059 0.098 0.000 1.209 28 L HN -0.222 7.928 8.230 0.077 0.126 0.423 29 R N 6.284 126.850 120.500 0.111 0.000 2.369 29 R HA 0.345 4.754 4.340 0.065 -0.030 0.310 29 R C -1.466 174.878 176.300 0.073 0.000 1.141 29 R CA -1.560 54.589 56.100 0.081 0.000 1.116 29 R CB -0.629 29.717 30.300 0.076 0.000 1.135 29 R HN 0.551 8.791 8.270 0.142 0.116 0.529 30 L N 3.560 124.817 121.223 0.058 0.000 2.416 30 L HA 0.511 4.882 4.340 0.052 0.000 0.263 30 L C 0.587 177.471 176.870 0.023 0.000 1.065 30 L CA -1.927 52.940 54.840 0.045 0.000 0.798 30 L CB 1.256 43.342 42.059 0.046 0.000 1.267 30 L HN 0.440 8.558 8.230 0.053 0.143 0.467 31 S N -3.636 112.071 115.700 0.011 0.000 3.077 31 S HA -0.389 4.076 4.470 -0.008 0.000 0.307 31 S C -0.118 174.478 174.600 -0.007 0.000 1.291 31 S CA 1.840 60.039 58.200 -0.001 0.000 1.069 31 S CB -0.358 62.844 63.200 0.003 0.000 1.218 31 S HN 0.748 9.065 8.310 0.013 0.000 0.699 32 T N -7.147 107.404 114.554 -0.005 0.000 5.346 32 T HA -0.342 4.001 4.350 -0.013 0.000 0.270 32 T C -0.374 174.324 174.700 -0.003 0.000 2.138 32 T CA 1.455 63.548 62.100 -0.012 0.000 3.645 32 T CB -1.396 67.456 68.868 -0.026 0.000 0.789 32 T HN 0.169 8.278 8.240 0.004 0.134 1.070 33 G N -0.651 108.153 108.800 0.007 0.000 4.990 33 G HA2 -0.102 3.865 3.960 0.012 0.000 0.221 33 G HA3 -0.102 3.861 3.960 0.005 0.000 0.221 33 G C -2.174 172.735 174.900 0.016 0.000 0.986 33 G CA 0.890 45.996 45.100 0.010 0.000 1.002 33 G HN 0.421 8.536 8.290 0.011 0.182 0.531 34 K N 2.051 122.465 120.400 0.023 0.000 2.533 34 K HA 0.317 4.650 4.320 0.022 0.000 0.207 34 K C -1.788 174.834 176.600 0.037 0.000 1.052 34 K CA -2.694 53.609 56.287 0.026 0.000 1.030 34 K CB 0.081 32.597 32.500 0.025 0.000 1.522 34 K HN 0.143 8.400 8.250 0.026 0.008 0.543 35 D N 3.713 124.134 120.400 0.035 0.000 2.339 35 D HA 0.658 5.598 4.640 0.054 -0.267 0.241 35 D C -0.588 175.736 176.300 0.039 0.000 1.183 35 D CA -0.697 53.329 54.000 0.044 0.000 0.859 35 D CB 0.169 40.995 40.800 0.042 0.000 1.067 35 D HN -0.054 8.334 8.370 0.029 0.000 0.484 36 L N 4.531 125.780 121.223 0.044 0.000 2.504 36 L HA 0.209 4.568 4.340 0.032 0.000 0.265 36 L C -1.539 175.355 176.870 0.040 0.000 0.975 36 L CA -0.768 54.094 54.840 0.036 0.000 0.864 36 L CB 3.524 45.600 42.059 0.028 0.000 1.212 36 L HN 0.467 8.728 8.230 0.053 0.000 0.416 37 K N 7.109 127.532 120.400 0.038 0.000 2.234 37 K HA 0.298 4.808 4.320 0.049 -0.161 0.282 37 K C -1.608 175.007 176.600 0.024 0.000 1.039 37 K CA -1.037 55.274 56.287 0.040 0.000 0.928 37 K CB 0.149 32.676 32.500 0.044 0.000 1.039 37 K HN -0.064 8.207 8.250 0.036 0.000 0.470 38 L N 4.191 125.426 121.223 0.020 0.000 2.322 38 L HA 0.348 4.688 4.340 0.000 0.000 0.279 38 L C -1.745 175.124 176.870 -0.002 0.000 1.036 38 L CA -1.220 53.622 54.840 0.004 0.000 0.807 38 L CB 3.182 45.239 42.059 -0.003 0.000 1.226 38 L HN 0.487 8.734 8.230 0.028 0.000 0.433 39 V N 3.041 122.948 119.914 -0.012 0.000 2.405 39 V HA 0.178 4.400 4.120 -0.013 -0.110 0.264 39 V C -0.770 175.302 176.094 -0.038 0.000 1.048 39 V CA -0.767 61.521 62.300 -0.021 0.000 0.966 39 V CB -0.656 31.154 31.823 -0.023 0.000 1.015 39 V HN 0.035 8.217 8.190 -0.013 0.000 0.477 40 V N -0.902 118.987 119.914 -0.042 0.000 3.113 40 V HA 0.458 4.646 4.120 -0.074 -0.113 0.316 40 V C -2.068 173.975 176.094 -0.084 0.000 1.125 40 V CA -3.601 58.662 62.300 -0.061 0.000 1.026 40 V CB 3.572 35.372 31.823 -0.040 0.000 1.080 40 V HN 0.611 8.682 8.190 -0.031 0.101 0.444 41 R N 1.173 121.603 120.500 -0.117 0.000 2.695 41 R HA 0.380 4.666 4.340 -0.091 0.000 0.288 41 R C 0.467 176.679 176.300 -0.147 0.000 1.344 41 R CA -0.870 55.147 56.100 -0.137 0.000 1.005 41 R CB 1.365 31.531 30.300 -0.223 0.000 1.233 41 R HN -0.209 8.174 8.270 -0.130 -0.192 0.442 42 S N 6.294 121.960 115.700 -0.057 0.000 2.900 42 S HA -0.545 4.112 4.470 0.162 -0.090 0.376 42 S C 1.300 175.801 174.600 -0.166 0.000 1.612 42 S CA 3.141 61.316 58.200 -0.042 0.000 1.119 42 S CB -1.121 61.918 63.200 -0.267 0.000 1.105 42 S HN 0.837 9.149 8.310 0.004 0.000 0.482 43 T N -2.471 111.924 114.554 -0.264 0.000 3.072 43 T HA -0.062 4.138 4.350 -0.250 0.000 0.266 43 T C 0.691 175.126 174.700 -0.441 0.000 1.127 43 T CA 2.285 64.201 62.100 -0.308 0.000 1.107 43 T CB -0.231 68.440 68.868 -0.328 0.000 0.910 43 T HN 0.473 8.476 8.240 -0.273 0.073 0.513 44 D N 0.357 120.565 120.400 -0.321 0.000 2.191 44 D HA 0.012 4.243 4.640 -0.682 0.000 0.221 44 D C -0.507 175.877 176.300 0.139 0.000 1.006 44 D CA 3.285 57.150 54.000 -0.225 0.000 0.910 44 D CB 0.946 41.682 40.800 -0.107 0.000 1.031 44 D HN -0.620 7.435 8.370 -0.224 0.181 0.447 45 T N -5.852 108.733 114.554 0.052 0.000 0.541 45 T HA -0.410 3.939 4.350 -0.002 0.000 0.774 45 T C 1.170 175.883 174.700 0.022 0.000 0.992 45 T CA 0.630 62.755 62.100 0.041 0.000 4.077 45 T CB -0.171 68.729 68.868 0.053 0.000 2.303 45 T HN -0.533 7.705 8.240 -0.002 0.000 0.398 46 V N 3.473 123.331 119.914 -0.092 0.000 2.402 46 V HA -0.574 3.466 4.120 -0.135 0.000 0.264 46 V C 1.413 177.331 176.094 -0.293 0.000 1.112 46 V CA 3.996 66.158 62.300 -0.231 0.000 1.110 46 V CB -0.310 31.262 31.823 -0.418 0.000 0.689 46 V HN 0.613 8.745 8.190 -0.097 0.000 0.459 47 F N 0.571 120.320 119.950 -0.336 0.000 2.009 47 F HA -0.409 3.903 4.527 -0.359 0.000 0.293 47 F C 1.410 177.122 175.800 -0.146 0.000 1.156 47 F CA 3.843 61.673 58.000 -0.283 0.000 1.168 47 F CB -0.071 38.777 39.000 -0.253 0.000 0.981 47 F HN -0.864 7.389 8.300 -0.003 0.045 0.475 48 H N -1.824 117.237 119.070 -0.016 0.000 2.352 48 H HA -0.461 3.940 4.556 -0.257 0.000 0.299 48 H C 2.170 177.414 175.328 -0.140 0.000 1.097 48 H CA 4.319 60.298 56.048 -0.114 0.000 1.311 48 H CB -0.277 29.495 29.762 0.017 0.000 1.377 48 H HN -0.321 8.253 8.280 0.491 0.000 0.504 49 M N -0.474 119.148 119.600 0.037 0.000 2.089 49 M HA -0.456 4.025 4.480 0.001 0.000 0.257 49 M C 1.567 177.849 176.300 -0.029 0.000 1.071 49 M CA 3.011 58.308 55.300 -0.005 0.000 1.096 49 M CB -0.276 32.319 32.600 -0.008 0.000 1.330 49 M HN 0.688 8.927 8.290 0.094 0.107 0.403 50 K N -1.735 118.637 120.400 -0.046 0.000 2.097 50 K HA -0.399 4.005 4.320 0.140 0.000 0.205 50 K C 2.038 178.589 176.600 -0.082 0.000 1.050 50 K CA 3.136 59.451 56.287 0.046 0.000 0.938 50 K CB -0.174 32.454 32.500 0.214 0.000 0.718 50 K HN 0.149 8.112 8.250 -0.102 0.226 0.442 51 R N -0.905 119.455 120.500 -0.233 0.000 2.133 51 R HA -0.338 3.939 4.340 -0.106 0.000 0.247 51 R C 3.069 178.985 176.300 -0.639 0.000 1.151 51 R CA 2.719 58.639 56.100 -0.301 0.000 0.971 51 R CB -0.727 29.422 30.300 -0.251 0.000 0.866 51 R HN 0.285 8.139 8.270 -0.293 0.240 0.447 52 R N -2.314 117.980 120.500 -0.344 0.000 2.140 52 R HA -0.048 4.046 4.340 -0.409 0.000 0.213 52 R C 2.219 178.383 176.300 -0.227 0.000 1.059 52 R CA 0.960 56.879 56.100 -0.302 0.000 1.000 52 R CB -0.758 29.461 30.300 -0.136 0.000 0.910 52 R HN -0.350 7.669 8.270 -0.201 0.130 0.455 53 L N -1.036 120.120 121.223 -0.112 0.000 2.137 53 L HA -0.317 4.030 4.340 0.012 0.000 0.213 53 L C 1.586 178.465 176.870 0.016 0.000 1.085 53 L CA 3.801 58.642 54.840 0.001 0.000 0.760 53 L CB -0.790 41.329 42.059 0.100 0.000 0.893 53 L HN 0.026 8.086 8.230 -0.093 0.114 0.434 54 H N -2.910 116.167 119.070 0.012 0.000 2.451 54 H HA 0.018 4.563 4.556 0.007 0.014 0.294 54 H C 1.294 176.621 175.328 -0.002 0.000 1.028 54 H CA 2.293 58.342 56.048 0.001 0.000 1.349 54 H CB -0.683 29.072 29.762 -0.011 0.000 1.444 54 H HN -0.035 8.108 8.280 -0.197 0.019 0.538 55 A N -0.469 122.089 122.820 -0.436 0.000 1.835 55 A HA -0.115 4.260 4.320 0.092 0.000 0.213 55 A C 1.388 178.928 177.584 -0.073 0.000 1.210 55 A CA 1.922 53.859 52.037 -0.166 0.000 0.605 55 A CB -0.847 17.966 19.000 -0.311 0.000 0.860 55 A HN -0.449 6.995 8.150 -1.048 0.078 0.447 56 A N -1.692 121.065 122.820 -0.105 0.000 1.873 56 A HA -0.118 4.183 4.320 -0.033 0.000 0.215 56 A C 1.726 179.300 177.584 -0.017 0.000 1.186 56 A CA 2.392 54.401 52.037 -0.047 0.000 0.616 56 A CB -0.177 18.795 19.000 -0.047 0.000 0.823 56 A HN -0.047 7.877 8.150 -0.175 0.122 0.442 57 E N -3.698 116.495 120.200 -0.012 0.000 2.057 57 E HA 0.017 4.375 4.350 0.012 0.000 0.190 57 E C 1.260 177.875 176.600 0.025 0.000 0.969 57 E CA 0.448 56.856 56.400 0.012 0.000 0.812 57 E CB 1.125 30.839 29.700 0.023 0.000 0.777 57 E HN -0.327 8.014 8.360 -0.033 0.000 0.455 58 G N -3.125 105.700 108.800 0.042 0.000 2.273 58 G HA2 -0.251 3.923 3.960 0.080 0.000 0.162 58 G HA3 -0.251 3.735 3.960 0.043 0.000 0.162 58 G C -0.564 174.379 174.900 0.071 0.000 1.006 58 G CA -0.260 44.877 45.100 0.061 0.000 0.704 58 G HN -0.147 7.987 8.290 0.038 0.179 0.487 59 V N 3.080 123.042 119.914 0.079 0.000 2.276 59 V HA 0.010 4.159 4.120 0.048 0.000 0.249 59 V C -1.064 175.099 176.094 0.115 0.000 1.160 59 V CA -0.380 61.963 62.300 0.072 0.000 1.042 59 V CB -2.010 29.847 31.823 0.055 0.000 1.224 59 V HN 0.207 8.355 8.190 0.072 0.085 0.496 60 E N 6.390 126.640 120.200 0.083 0.000 2.201 60 E HA 0.097 4.514 4.350 0.112 0.000 0.193 60 E C -1.459 175.136 176.600 -0.007 0.000 0.957 60 E CA 0.573 56.996 56.400 0.039 0.000 0.858 60 E CB -1.152 28.513 29.700 -0.059 0.000 0.816 60 E HN -0.365 8.028 8.360 0.055 0.000 0.475 61 P HA 0.004 4.409 4.420 -0.024 0.000 0.327 61 P C 0.680 177.965 177.300 -0.024 0.000 1.342 61 P CA -0.483 62.606 63.100 -0.019 0.000 0.761 61 P CB 0.281 31.971 31.700 -0.017 0.000 1.675 62 G N -3.547 105.233 108.800 -0.033 0.000 3.061 62 G HA2 -0.081 3.841 3.960 -0.065 0.000 0.208 62 G HA3 -0.081 3.850 3.960 -0.049 0.000 0.208 62 G C 0.406 175.262 174.900 -0.073 0.000 1.175 62 G CA 0.735 45.803 45.100 -0.055 0.000 0.812 62 G HN 0.054 8.328 8.290 -0.027 0.000 0.523 63 S N -1.480 114.188 115.700 -0.053 0.000 2.754 63 S HA -0.049 4.386 4.470 -0.058 0.000 0.223 63 S C -0.167 174.394 174.600 -0.065 0.000 0.951 63 S CA 0.906 59.075 58.200 -0.051 0.000 0.954 63 S CB -0.301 62.884 63.200 -0.024 0.000 0.780 63 S HN -0.115 8.054 8.310 -0.035 0.120 0.509 64 Q N 1.009 120.737 119.800 -0.120 0.000 2.916 64 Q HA 0.084 4.378 4.340 -0.076 0.000 0.314 64 Q C -1.182 174.505 176.000 -0.522 0.000 1.194 64 Q CA -1.108 54.588 55.803 -0.178 0.000 1.079 64 Q CB -0.616 28.089 28.738 -0.056 0.000 1.322 64 Q HN -0.525 7.557 8.270 -0.129 0.111 0.500 65 R N 2.285 122.598 120.500 -0.311 0.000 2.235 65 R HA 0.154 4.118 4.340 -0.627 0.000 0.338 65 R C -0.969 175.351 176.300 0.034 0.000 1.087 65 R CA -1.176 54.769 56.100 -0.259 0.000 0.948 65 R CB 0.331 30.662 30.300 0.051 0.000 1.099 65 R HN -0.219 7.963 8.270 -0.146 0.000 0.483 66 W N 2.286 123.715 121.300 0.215 0.000 2.253 66 W HA -0.100 4.685 4.660 0.209 0.000 0.322 66 W C -1.398 175.167 176.519 0.077 0.000 1.342 66 W CA -0.549 56.891 57.345 0.157 0.000 1.218 66 W CB 0.037 29.525 29.460 0.048 0.000 1.205 66 W HN 0.151 7.610 8.180 -1.201 0.000 0.551 67 F N 0.742 120.869 119.950 0.296 0.000 2.605 67 F HA 0.551 5.446 4.527 0.245 -0.221 0.320 67 F C -2.249 173.716 175.800 0.275 0.000 1.159 67 F CA -0.795 57.343 58.000 0.229 0.000 0.999 67 F CB 4.341 43.414 39.000 0.122 0.000 1.258 67 F HN 0.471 9.088 8.300 0.528 0.000 0.464 68 F N 2.317 122.393 119.950 0.210 0.000 2.507 68 F HA 0.572 5.186 4.527 0.145 0.000 0.328 68 F C -0.236 175.632 175.800 0.112 0.000 1.136 68 F CA -1.281 56.806 58.000 0.143 0.000 0.930 68 F CB 2.970 42.036 39.000 0.111 0.000 1.166 68 F HN 0.905 9.317 8.300 0.354 0.100 0.436 69 S N 7.012 122.371 115.700 -0.568 0.000 3.127 69 S HA -0.388 3.800 4.470 -0.471 0.000 0.281 69 S C -0.290 174.239 174.600 -0.118 0.000 1.293 69 S CA 0.781 58.711 58.200 -0.449 0.000 1.156 69 S CB -0.501 62.393 63.200 -0.510 0.000 1.389 69 S HN 1.028 8.982 8.310 -0.593 0.000 0.672 70 G N -4.860 103.962 108.800 0.038 0.000 2.168 70 G HA2 -0.345 3.706 3.960 0.151 0.000 0.197 70 G HA3 -0.345 3.651 3.960 0.061 0.000 0.197 70 G C -0.967 174.101 174.900 0.279 0.000 0.997 70 G CA -0.276 44.906 45.100 0.137 0.000 0.658 70 G HN 0.044 8.300 8.290 0.084 0.084 0.513 71 R N -0.848 119.813 120.500 0.269 0.000 2.750 71 R HA 0.566 5.032 4.340 0.210 0.000 0.281 71 R C -2.765 173.464 176.300 -0.118 0.000 0.972 71 R CA -3.909 52.285 56.100 0.157 0.000 0.912 71 R CB 0.912 31.271 30.300 0.099 0.000 1.187 71 R HN -0.430 7.853 8.270 0.224 0.120 0.464 72 P HA 0.314 4.063 4.420 -1.569 -0.271 0.271 72 P C -0.899 176.282 177.300 -0.197 0.000 1.233 72 P CA -0.684 61.913 63.100 -0.838 0.000 0.764 72 P CB 0.149 31.457 31.700 -0.654 0.000 0.825 73 L N 5.641 126.851 121.223 -0.021 0.000 2.456 73 L HA 0.047 4.405 4.340 0.030 0.000 0.257 73 L C 0.036 176.923 176.870 0.029 0.000 1.162 73 L CA -0.262 54.611 54.840 0.056 0.000 0.808 73 L CB 1.172 43.281 42.059 0.083 0.000 1.136 73 L HN -0.188 7.904 8.230 -0.023 0.124 0.466 74 T N -5.007 109.490 114.554 -0.094 0.000 2.876 74 T HA 0.185 4.428 4.350 -0.177 0.000 0.277 74 T C -0.721 173.780 174.700 -0.333 0.000 0.997 74 T CA -1.872 60.119 62.100 -0.181 0.000 0.966 74 T CB 1.942 70.759 68.868 -0.085 0.000 1.312 74 T HN -0.330 7.865 8.240 -0.075 0.000 0.598 75 D N -3.809 116.421 120.400 -0.283 0.000 2.370 75 D HA -0.083 4.470 4.640 -0.268 -0.073 0.230 75 D C -0.370 175.865 176.300 -0.107 0.000 1.143 75 D CA 0.216 54.083 54.000 -0.222 0.000 0.834 75 D CB -1.089 39.576 40.800 -0.225 0.000 0.944 75 D HN 0.159 8.399 8.370 -0.216 0.000 0.504 76 K N -2.689 117.657 120.400 -0.091 0.000 2.932 76 K HA 0.338 4.663 4.320 0.008 0.000 0.194 76 K C -1.336 175.248 176.600 -0.027 0.000 1.132 76 K CA -1.510 54.761 56.287 -0.026 0.000 1.071 76 K CB 0.263 32.753 32.500 -0.016 0.000 0.727 76 K HN -0.654 7.416 8.250 -0.121 0.108 0.441 77 M N -2.279 117.283 119.600 -0.064 0.000 2.287 77 M HA -0.159 4.274 4.480 -0.079 0.000 0.266 77 M C 1.463 177.714 176.300 -0.082 0.000 1.079 77 M CA 1.355 56.604 55.300 -0.085 0.000 1.146 77 M CB 0.231 32.761 32.600 -0.118 0.000 1.374 77 M HN -0.543 7.695 8.290 -0.087 0.000 0.435 78 K N -0.382 119.990 120.400 -0.046 0.000 1.969 78 K HA -0.312 3.960 4.320 -0.080 0.000 0.216 78 K C 1.981 178.594 176.600 0.020 0.000 1.048 78 K CA 2.966 59.236 56.287 -0.030 0.000 0.948 78 K CB -0.966 31.532 32.500 -0.003 0.000 0.726 78 K HN -0.312 7.917 8.250 -0.035 0.000 0.442 79 F N -3.541 116.356 119.950 -0.087 0.000 2.494 79 F HA -0.243 4.238 4.527 -0.077 0.000 0.298 79 F C 0.516 176.272 175.800 -0.073 0.000 1.106 79 F CA 1.651 59.605 58.000 -0.077 0.000 1.452 79 F CB -0.019 38.941 39.000 -0.067 0.000 1.085 79 F HN -0.062 8.354 8.300 0.193 0.000 0.569 80 E N -2.358 117.752 120.200 -0.150 0.000 2.340 80 E HA -0.127 4.015 4.350 -0.348 0.000 0.194 80 E C 0.070 176.548 176.600 -0.203 0.000 0.996 80 E CA 1.424 57.692 56.400 -0.221 0.000 0.869 80 E CB 0.167 29.799 29.700 -0.114 0.000 0.835 80 E HN -0.689 7.455 8.360 -0.045 0.189 0.493 81 E N -0.852 119.238 120.200 -0.183 0.000 2.052 81 E HA -0.091 4.165 4.350 -0.157 0.000 0.192 81 E C 1.119 177.580 176.600 -0.232 0.000 0.958 81 E CA 1.482 57.763 56.400 -0.199 0.000 0.835 81 E CB 0.847 30.402 29.700 -0.241 0.000 0.811 81 E HN -0.287 7.858 8.360 -0.160 0.119 0.462 82 L N -5.687 115.405 121.223 -0.217 0.000 5.174 82 L HA -0.349 3.918 4.340 -0.120 0.000 0.420 82 L C -0.723 176.006 176.870 -0.234 0.000 0.973 82 L CA 1.754 56.487 54.840 -0.179 0.000 1.381 82 L CB -2.562 39.400 42.059 -0.162 0.000 1.819 82 L HN -0.075 8.040 8.230 -0.192 0.000 0.645 83 K N -2.517 117.643 120.400 -0.400 0.000 2.576 83 K HA 0.101 4.221 4.320 -0.332 0.000 0.209 83 K C -0.546 175.490 176.600 -0.939 0.000 1.049 83 K CA -0.778 55.172 56.287 -0.562 0.000 1.140 83 K CB -0.312 31.847 32.500 -0.569 0.000 0.871 83 K HN 0.097 7.968 8.250 -0.431 0.121 0.479 84 I N -5.586 114.646 120.570 -0.563 0.000 2.802 84 I HA 0.516 4.483 4.170 -0.337 0.000 0.307 84 I C -1.760 174.302 176.117 -0.092 0.000 1.232 84 I CA -3.667 57.442 61.300 -0.319 0.000 1.060 84 I CB -0.457 37.434 38.000 -0.181 0.000 1.866 84 I HN -0.402 7.487 8.210 -0.385 0.089 0.568 85 P HA -0.035 4.379 4.420 -0.010 0.000 0.222 85 P C -0.099 177.225 177.300 0.041 0.000 1.153 85 P CA 2.284 65.383 63.100 -0.002 0.000 0.798 85 P CB 0.496 32.199 31.700 0.004 0.000 0.796 86 K N -8.612 111.840 120.400 0.087 0.000 1.796 86 K HA -0.010 4.363 4.320 0.088 0.000 0.105 86 K C -0.238 176.451 176.600 0.149 0.000 2.302 86 K CA 0.611 56.958 56.287 0.100 0.000 1.130 86 K CB -0.296 32.247 32.500 0.072 0.000 2.552 86 K HN -0.640 7.655 8.250 0.117 0.025 0.410 87 D N -1.327 119.191 120.400 0.197 0.000 2.144 87 D HA -0.230 4.494 4.640 0.139 0.000 0.199 87 D C -0.305 176.157 176.300 0.270 0.000 0.984 87 D CA 1.697 55.826 54.000 0.215 0.000 0.834 87 D CB 0.068 41.010 40.800 0.236 0.000 0.955 87 D HN -0.067 8.415 8.370 0.187 0.000 0.465 88 Y N -3.111 117.262 120.300 0.122 0.000 2.465 88 Y HA -0.044 4.711 4.550 0.342 0.000 0.331 88 Y C -1.083 174.940 175.900 0.205 0.000 1.102 88 Y CA 0.957 59.183 58.100 0.210 0.000 1.358 88 Y CB 0.188 38.697 38.460 0.082 0.000 1.213 88 Y HN -0.316 8.316 8.280 0.607 0.012 0.525 89 V N 4.693 124.866 119.914 0.432 0.000 2.569 89 V HA 0.560 4.919 4.120 0.246 -0.091 0.301 89 V C -1.706 174.658 176.094 0.450 0.000 1.044 89 V CA -2.188 60.301 62.300 0.316 0.000 0.874 89 V CB 3.277 35.212 31.823 0.186 0.000 1.002 89 V HN 0.045 8.565 8.190 0.550 0.000 0.424 90 V N 8.627 128.758 119.914 0.361 0.000 2.432 90 V HA 0.005 4.531 4.120 0.677 0.000 0.271 90 V C -1.295 174.978 176.094 0.299 0.000 1.046 90 V CA -0.380 62.168 62.300 0.414 0.000 0.945 90 V CB 0.565 32.553 31.823 0.274 0.000 0.992 90 V HN 0.719 9.057 8.190 0.247 0.000 0.471 91 Q N 8.929 128.907 119.800 0.296 0.000 2.279 91 Q HA 0.205 4.788 4.340 0.167 -0.142 0.256 91 Q C -1.333 174.823 176.000 0.259 0.000 0.937 91 Q CA -1.138 54.792 55.803 0.212 0.000 0.933 91 Q CB 1.530 30.351 28.738 0.139 0.000 1.189 91 Q HN 0.663 9.140 8.270 0.345 0.000 0.417 92 V N 0.982 121.010 119.914 0.189 0.000 3.093 92 V HA 0.973 5.500 4.120 0.278 -0.241 0.320 92 V C -0.843 175.295 176.094 0.072 0.000 1.093 92 V CA -3.286 59.122 62.300 0.181 0.000 1.016 92 V CB 2.721 34.639 31.823 0.157 0.000 1.096 92 V HN 0.366 8.521 8.190 0.145 0.122 0.452 93 I N -0.140 120.447 120.570 0.029 0.000 2.447 93 I HA 0.307 4.448 4.170 -0.048 0.000 0.287 93 I C -1.641 174.451 176.117 -0.041 0.000 1.023 93 I CA -0.779 60.494 61.300 -0.045 0.000 1.083 93 I CB 2.139 40.064 38.000 -0.125 0.000 1.245 93 I HN -0.244 7.979 8.210 0.047 0.015 0.434 94 V N 5.883 125.778 119.914 -0.032 0.000 2.509 94 V HA 0.298 4.452 4.120 -0.034 -0.055 0.289 94 V C -0.883 175.195 176.094 -0.027 0.000 1.026 94 V CA -1.331 60.953 62.300 -0.026 0.000 0.872 94 V CB 1.684 33.503 31.823 -0.007 0.000 1.017 94 V HN 0.334 8.505 8.190 -0.032 0.000 0.436 95 S N 8.591 124.272 115.700 -0.032 0.000 2.685 95 S HA 0.131 4.584 4.470 -0.028 0.000 0.240 95 S C -0.862 173.725 174.600 -0.021 0.000 0.967 95 S CA 0.695 58.878 58.200 -0.029 0.000 1.009 95 S CB -0.030 63.150 63.200 -0.034 0.000 0.776 95 S HN 0.363 8.651 8.310 -0.037 0.000 0.467 96 Q N 0.781 120.572 119.800 -0.016 0.000 2.932 96 Q HA 0.345 4.678 4.340 -0.012 0.000 0.248 96 Q C -1.751 174.246 176.000 -0.006 0.000 0.982 96 Q CA -2.183 53.613 55.803 -0.011 0.000 0.730 96 Q CB 1.111 29.842 28.738 -0.011 0.000 1.249 96 Q HN -0.315 7.842 8.270 -0.016 0.104 0.476 97 P HA -0.114 4.306 4.420 0.001 0.000 0.216 97 P C -0.532 176.769 177.300 0.001 0.000 1.153 97 P CA 0.888 63.987 63.100 -0.002 0.000 0.844 97 P CB 0.727 32.425 31.700 -0.003 0.000 0.787 98 V N -8.945 110.968 119.914 -0.001 0.000 3.293 98 V HA 0.166 4.287 4.120 0.002 0.000 0.381 98 V C -1.472 174.621 176.094 -0.002 0.000 1.465 98 V CA -1.009 61.291 62.300 -0.000 0.000 1.331 98 V CB -0.337 31.486 31.823 -0.000 0.000 1.160 98 V HN -0.390 7.798 8.190 -0.003 0.000 0.565 99 Q N -1.580 118.218 119.800 -0.004 0.000 3.217 99 Q HA -0.430 4.114 4.340 -0.007 -0.208 0.025 99 Q C -0.276 175.720 176.000 -0.006 0.000 1.708 99 Q CA 0.519 56.319 55.803 -0.005 0.000 0.234 99 Q CB -0.377 28.358 28.738 -0.005 0.000 0.989 99 Q HN -0.117 8.150 8.270 -0.004 0.000 0.321 100 N N 0.000 118.696 118.700 -0.007 0.000 1.763 100 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 100 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 100 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 100 N HN 0.000 8.375 8.380 -0.008 0.000 0.667