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 1ha6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNYDccLSY IQTPLPSRAI VGFTRQMADE AcDINAIIFH TKKRKSVcAD DATA SEQUENCE PKQNWVKRAV NLLSLRVKKM 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 A HA 0.000 4.330 4.320 0.016 0.000 0.000 1 A C 0.000 177.590 177.584 0.010 0.000 0.000 1 A CA 0.000 52.043 52.037 0.010 0.000 0.000 1 A CB 0.000 19.000 19.000 0.001 0.000 0.000 2 S N -0.438 115.271 115.700 0.015 0.000 2.614 2 S HA 0.070 4.537 4.470 -0.005 0.000 0.280 2 S C -1.965 172.645 174.600 0.017 0.000 1.111 2 S CA -0.412 57.794 58.200 0.010 0.000 0.847 2 S CB 1.087 64.294 63.200 0.013 0.000 1.079 2 S HN 0.331 8.653 8.310 0.021 0.000 0.452 3 N N 2.276 120.968 118.700 -0.014 0.000 2.468 3 N HA 0.012 4.713 4.740 -0.065 0.000 0.265 3 N C -0.411 175.122 175.510 0.039 0.000 1.199 3 N CA 0.393 53.423 53.050 -0.032 0.000 0.928 3 N CB 0.385 38.826 38.487 -0.076 0.000 1.059 3 N HN -0.015 8.353 8.380 -0.021 0.000 0.467 4 Y N 4.447 124.705 120.300 -0.069 0.000 2.188 4 Y HA -0.098 4.441 4.550 -0.019 0.000 0.360 4 Y C -0.191 175.709 175.900 -0.000 0.000 1.324 4 Y CA 0.697 58.781 58.100 -0.026 0.000 1.726 4 Y CB 1.103 39.552 38.460 -0.019 0.000 1.536 4 Y HN 0.120 8.495 8.280 0.157 0.000 0.628 5 D N 0.134 120.422 120.400 -0.187 0.000 2.863 5 D HA 0.175 4.824 4.640 0.015 0.000 0.323 5 D C -0.886 175.483 176.300 0.116 0.000 1.286 5 D CA -0.922 53.043 54.000 -0.059 0.000 0.921 5 D CB -0.856 39.831 40.800 -0.189 0.000 1.024 5 D HN 0.230 8.123 8.370 -0.795 0.000 0.505 6 c N -0.784 117.965 118.600 0.249 0.000 6.077 6 c HA -0.138 4.718 4.570 0.280 -0.118 0.239 6 c C 0.647 174.831 174.090 0.156 0.000 2.563 6 c CA 0.757 57.231 56.329 0.241 0.000 1.882 6 c CB -0.227 42.430 42.510 0.245 0.000 1.732 6 c HN 0.044 8.431 8.230 0.262 0.000 0.169 7 c N 0.525 119.209 118.600 0.141 0.000 2.912 7 c HA -0.088 4.539 4.570 0.095 0.000 0.285 7 c C 1.797 175.948 174.090 0.102 0.000 1.422 7 c CA -0.570 55.824 56.329 0.108 0.000 2.039 7 c CB -0.062 42.508 42.510 0.098 0.000 2.177 7 c HN -0.055 8.266 8.230 0.152 0.000 0.703 8 L N -0.241 121.034 121.223 0.087 0.000 2.030 8 L HA -0.290 4.087 4.340 0.063 0.000 0.222 8 L C -0.244 176.676 176.870 0.083 0.000 1.082 8 L CA 2.276 57.161 54.840 0.075 0.000 0.785 8 L CB 0.251 42.353 42.059 0.071 0.000 0.895 8 L HN 0.146 8.427 8.230 0.086 0.000 0.439 9 S N -6.297 109.466 115.700 0.104 0.000 2.570 9 S HA 0.115 4.670 4.470 0.141 0.000 0.286 9 S C -1.724 172.980 174.600 0.173 0.000 1.143 9 S CA -0.991 57.288 58.200 0.132 0.000 0.921 9 S CB 1.599 64.860 63.200 0.103 0.000 1.108 9 S HN -0.922 7.451 8.310 0.105 0.000 0.456 10 Y N 5.521 125.871 120.300 0.084 0.000 2.914 10 Y HA -0.296 4.459 4.550 0.113 -0.137 0.348 10 Y C 0.727 176.696 175.900 0.114 0.000 1.278 10 Y CA 1.793 59.955 58.100 0.103 0.000 1.491 10 Y CB 0.742 39.261 38.460 0.097 0.000 1.334 10 Y HN 0.400 8.875 8.280 0.325 0.000 0.650 11 I N 3.690 123.956 120.570 -0.507 0.000 2.593 11 I HA -0.176 3.953 4.170 -0.067 0.000 0.304 11 I C -0.667 175.416 176.117 -0.057 0.000 1.176 11 I CA -0.608 60.551 61.300 -0.235 0.000 1.533 11 I CB -0.746 37.169 38.000 -0.142 0.000 1.492 11 I HN 0.263 7.633 8.210 -1.272 0.076 0.704 12 Q N 6.140 125.970 119.800 0.049 0.000 2.297 12 Q HA -0.195 4.244 4.340 0.166 0.000 0.208 12 Q C -0.208 175.800 176.000 0.013 0.000 0.981 12 Q CA 1.907 57.760 55.803 0.083 0.000 0.876 12 Q CB 0.276 29.053 28.738 0.064 0.000 0.921 12 Q HN 0.071 8.350 8.270 0.051 0.022 0.446 13 T N 0.556 115.074 114.554 -0.061 0.000 3.186 13 T HA 0.308 4.573 4.350 -0.141 0.000 0.320 13 T C -2.675 171.828 174.700 -0.328 0.000 0.955 13 T CA -2.511 59.496 62.100 -0.155 0.000 1.030 13 T CB 2.060 70.849 68.868 -0.131 0.000 1.013 13 T HN -0.616 7.517 8.240 -0.063 0.069 0.454 14 P HA 0.199 3.727 4.420 -1.487 0.000 0.274 14 P C -1.565 174.884 177.300 -1.419 0.000 1.291 14 P CA -0.489 61.814 63.100 -1.329 0.000 0.815 14 P CB -0.163 30.769 31.700 -1.281 0.000 0.897 15 L N 1.927 122.371 121.223 -1.298 0.000 2.399 15 L HA 0.524 4.518 4.340 -0.576 0.000 0.265 15 L C -1.551 174.955 176.870 -0.607 0.000 1.089 15 L CA -3.751 50.660 54.840 -0.715 0.000 0.802 15 L CB -0.555 41.266 42.059 -0.397 0.000 1.180 15 L HN -0.494 6.978 8.230 -1.264 0.000 0.454 16 P HA 0.228 4.609 4.420 -0.065 0.000 0.271 16 P C 1.086 178.347 177.300 -0.065 0.000 1.218 16 P CA -0.985 62.038 63.100 -0.128 0.000 0.780 16 P CB 1.269 32.913 31.700 -0.095 0.000 0.901 17 S N 2.982 118.696 115.700 0.023 0.000 2.462 17 S HA -0.419 4.006 4.470 -0.075 0.000 0.243 17 S C 2.342 176.939 174.600 -0.005 0.000 1.003 17 S CA 2.930 61.126 58.200 -0.007 0.000 0.970 17 S CB -0.276 62.936 63.200 0.020 0.000 0.762 17 S HN 0.423 8.788 8.310 0.092 0.000 0.510 18 R N 0.838 121.332 120.500 -0.010 0.000 2.241 18 R HA -0.256 4.091 4.340 0.012 0.000 0.224 18 R C 0.287 176.580 176.300 -0.012 0.000 1.101 18 R CA 1.829 57.926 56.100 -0.005 0.000 0.995 18 R CB -0.342 29.950 30.300 -0.014 0.000 0.870 18 R HN -0.016 8.185 8.270 -0.015 0.061 0.463 19 A N -4.266 118.532 122.820 -0.037 0.000 2.343 19 A HA 0.218 4.528 4.320 -0.016 0.000 0.223 19 A C -1.091 176.482 177.584 -0.019 0.000 1.214 19 A CA -0.625 51.390 52.037 -0.037 0.000 0.900 19 A CB 1.719 20.674 19.000 -0.075 0.000 0.942 19 A HN -0.059 7.881 8.150 -0.059 0.174 0.507 20 I N -0.206 120.354 120.570 -0.018 0.000 2.322 20 I HA -0.103 4.102 4.170 0.058 0.000 0.292 20 I C -0.663 175.548 176.117 0.157 0.000 1.060 20 I CA 0.471 61.800 61.300 0.048 0.000 1.309 20 I CB -0.232 37.740 38.000 -0.046 0.000 1.415 20 I HN -0.269 7.775 8.210 -0.024 0.153 0.492 21 V N 7.415 127.440 119.914 0.185 0.000 2.446 21 V HA -0.101 4.110 4.120 0.151 0.000 0.244 21 V C 0.103 176.355 176.094 0.265 0.000 1.039 21 V CA 0.556 62.967 62.300 0.184 0.000 1.045 21 V CB 0.928 32.830 31.823 0.132 0.000 0.681 21 V HN -0.142 8.154 8.190 0.176 0.000 0.459 22 G N -5.534 103.488 108.800 0.371 0.000 2.708 22 G HA2 0.373 4.506 3.960 0.289 0.000 0.289 22 G HA3 0.373 4.525 3.960 0.320 0.000 0.289 22 G C -3.322 171.967 174.900 0.649 0.000 1.416 22 G CA -0.476 44.865 45.100 0.402 0.000 0.829 22 G HN -0.580 7.840 8.290 0.383 0.100 0.480 23 F N -7.119 112.968 119.950 0.228 0.000 2.878 23 F HA 0.942 5.436 4.527 -0.334 -0.168 0.322 23 F C -2.638 173.143 175.800 -0.031 0.000 1.154 23 F CA -1.194 56.782 58.000 -0.040 0.000 0.896 23 F CB 2.499 41.370 39.000 -0.216 0.000 1.313 23 F HN -0.003 8.273 8.300 -0.039 0.000 0.451 24 T N -1.604 112.881 114.554 -0.116 0.000 2.816 24 T HA 0.164 4.361 4.350 -0.256 0.000 0.299 24 T C -2.039 172.611 174.700 -0.084 0.000 1.230 24 T CA -0.969 61.055 62.100 -0.127 0.000 1.007 24 T CB 2.845 71.714 68.868 0.002 0.000 1.289 24 T HN 0.756 8.782 8.240 -0.139 0.131 0.508 25 R N 0.414 120.869 120.500 -0.076 0.000 2.349 25 R HA 0.195 4.483 4.340 -0.086 0.000 0.299 25 R C -0.408 175.860 176.300 -0.052 0.000 1.027 25 R CA -0.750 55.310 56.100 -0.067 0.000 0.958 25 R CB 0.931 31.198 30.300 -0.055 0.000 1.047 25 R HN 0.279 8.501 8.270 -0.080 0.000 0.468 26 Q N 4.633 124.400 119.800 -0.055 0.000 2.333 26 Q HA 0.264 4.593 4.340 -0.018 0.000 0.268 26 Q C -1.217 174.767 176.000 -0.027 0.000 1.007 26 Q CA -1.219 54.567 55.803 -0.029 0.000 0.810 26 Q CB 2.789 31.516 28.738 -0.019 0.000 1.264 26 Q HN 0.199 8.424 8.270 -0.074 0.000 0.452 27 M N 5.060 124.648 119.600 -0.020 0.000 2.202 27 M HA -0.005 4.458 4.480 -0.029 0.000 0.316 27 M C -0.825 175.460 176.300 -0.024 0.000 1.138 27 M CA -0.243 55.043 55.300 -0.023 0.000 1.151 27 M CB 0.976 33.564 32.600 -0.019 0.000 1.422 27 M HN 0.378 8.659 8.290 -0.014 0.000 0.471 28 A N 0.512 123.309 122.820 -0.038 0.000 2.366 28 A HA 0.008 4.514 4.320 -0.069 -0.228 0.322 28 A C -1.630 175.921 177.584 -0.056 0.000 1.397 28 A CA -0.212 51.788 52.037 -0.062 0.000 0.984 28 A CB -0.230 18.722 19.000 -0.079 0.000 1.149 28 A HN 0.194 8.322 8.150 -0.038 0.000 0.540 29 D N 2.521 122.895 120.400 -0.043 0.000 1.697 29 D HA -0.025 4.594 4.640 -0.034 0.000 0.521 29 D C 0.201 176.509 176.300 0.013 0.000 1.190 29 D CA 0.800 54.787 54.000 -0.021 0.000 1.081 29 D CB 1.182 41.975 40.800 -0.011 0.000 2.624 29 D HN 0.755 9.001 8.370 -0.043 0.098 0.313 30 E N 0.987 121.203 120.200 0.026 0.000 4.510 30 E HA -0.070 4.308 4.350 0.047 0.000 0.543 30 E C 1.064 177.724 176.600 0.099 0.000 1.470 30 E CA 0.304 56.735 56.400 0.051 0.000 3.557 30 E CB 0.678 30.404 29.700 0.042 0.000 1.518 30 E HN -0.053 8.315 8.360 0.014 0.000 0.505 31 A N -1.885 121.000 122.820 0.109 0.000 2.042 31 A HA -0.206 4.208 4.320 0.156 0.000 0.222 31 A C -0.497 177.257 177.584 0.283 0.000 1.167 31 A CA 1.879 54.010 52.037 0.157 0.000 0.649 31 A CB -0.358 18.705 19.000 0.105 0.000 0.809 31 A HN 0.123 8.322 8.150 0.081 0.000 0.457 32 c N -3.495 115.223 118.600 0.197 0.000 2.319 32 c HA 0.041 4.822 4.570 0.351 0.000 0.335 32 c C -0.698 173.344 174.090 -0.079 0.000 1.274 32 c CA -0.523 55.897 56.329 0.151 0.000 1.806 32 c CB 0.556 43.121 42.510 0.091 0.000 2.329 32 c HN -0.303 7.942 8.230 0.121 0.058 0.524 33 D N 5.708 125.793 120.400 -0.526 0.000 2.349 33 D HA 0.088 4.537 4.640 -0.318 0.000 0.214 33 D C -0.981 175.101 176.300 -0.364 0.000 1.063 33 D CA -0.316 53.329 54.000 -0.591 0.000 0.847 33 D CB 0.682 40.783 40.800 -1.165 0.000 0.933 33 D HN 0.551 8.378 8.370 -0.905 0.000 0.513 34 I N -4.907 115.509 120.570 -0.257 0.000 3.108 34 I HA 0.300 4.391 4.170 -0.131 0.000 0.312 34 I C -1.959 174.123 176.117 -0.058 0.000 1.095 34 I CA -2.308 58.910 61.300 -0.136 0.000 1.000 34 I CB 3.374 41.305 38.000 -0.115 0.000 1.229 34 I HN -0.853 7.160 8.210 -0.219 0.066 0.454 35 N N 0.677 119.356 118.700 -0.036 0.000 2.520 35 N HA 0.135 5.041 4.740 -0.026 -0.181 0.273 35 N C -1.076 174.440 175.510 0.011 0.000 1.155 35 N CA -0.825 52.213 53.050 -0.021 0.000 0.967 35 N CB 0.075 38.544 38.487 -0.031 0.000 1.092 35 N HN 0.099 8.457 8.380 -0.037 0.000 0.457 36 A N 1.062 123.880 122.820 -0.004 0.000 2.556 36 A HA 0.334 4.783 4.320 0.010 -0.123 0.294 36 A C -2.528 174.991 177.584 -0.109 0.000 1.091 36 A CA -1.194 50.840 52.037 -0.006 0.000 0.704 36 A CB 4.033 23.079 19.000 0.076 0.000 1.300 36 A HN 0.199 8.334 8.150 -0.025 0.000 0.406 37 I N -0.327 120.112 120.570 -0.218 0.000 2.330 37 I HA 0.351 4.442 4.170 -0.322 -0.115 0.286 37 I C -0.010 175.841 176.117 -0.443 0.000 1.025 37 I CA -3.162 57.875 61.300 -0.438 0.000 1.197 37 I CB -0.301 37.207 38.000 -0.820 0.000 1.358 37 I HN 0.545 8.546 8.210 -0.199 0.090 0.467 38 I N 8.957 129.349 120.570 -0.296 0.000 2.710 38 I HA -0.131 4.139 4.170 -0.161 -0.196 0.307 38 I C 0.008 175.830 176.117 -0.491 0.000 1.175 38 I CA 0.411 61.556 61.300 -0.259 0.000 2.125 38 I CB -1.866 36.063 38.000 -0.118 0.000 1.576 38 I HN 0.226 8.297 8.210 -0.232 0.000 0.995 39 F N 6.591 126.374 119.950 -0.279 0.000 2.545 39 F HA -0.198 4.290 4.527 -0.064 0.000 0.348 39 F C 0.126 175.683 175.800 -0.406 0.000 1.163 39 F CA 1.760 59.625 58.000 -0.225 0.000 1.331 39 F CB 0.751 39.701 39.000 -0.082 0.000 1.138 39 F HN 0.854 8.969 8.300 -0.108 0.120 0.602 40 H N 0.268 119.594 119.070 0.427 0.000 2.695 40 H HA 0.480 5.149 4.556 0.188 0.000 0.222 40 H C -0.137 175.312 175.328 0.200 0.000 1.412 40 H CA -2.019 54.173 56.048 0.240 0.000 1.347 40 H CB -0.068 29.802 29.762 0.180 0.000 1.858 40 H HN 0.846 9.359 8.280 0.498 0.066 0.519 41 T N -1.215 113.479 114.554 0.233 0.000 2.649 41 T HA -0.210 4.386 4.350 0.123 -0.172 0.337 41 T C 1.455 176.223 174.700 0.114 0.000 1.070 41 T CA 0.465 62.640 62.100 0.125 0.000 1.052 41 T CB 0.731 69.621 68.868 0.037 0.000 0.994 41 T HN 0.118 8.485 8.240 0.211 0.000 0.544 42 K N -2.171 118.272 120.400 0.071 0.000 2.393 42 K HA 0.082 4.444 4.320 0.070 0.000 0.193 42 K C 0.629 177.252 176.600 0.039 0.000 1.026 42 K CA 1.684 58.005 56.287 0.057 0.000 1.064 42 K CB -0.143 32.384 32.500 0.045 0.000 0.833 42 K HN 0.128 8.408 8.250 0.049 0.000 0.521 43 K N -1.156 119.264 120.400 0.032 0.000 3.054 43 K HA 0.026 4.359 4.320 0.023 0.000 0.203 43 K C -1.350 175.262 176.600 0.021 0.000 1.126 43 K CA -0.027 56.272 56.287 0.020 0.000 1.023 43 K CB 0.884 33.386 32.500 0.004 0.000 0.722 43 K HN -0.710 7.501 8.250 0.034 0.060 0.441 44 R N -1.092 119.433 120.500 0.043 0.000 2.808 44 R HA 0.044 4.409 4.340 0.042 0.000 0.254 44 R C -1.963 174.393 176.300 0.093 0.000 1.145 44 R CA -0.476 55.655 56.100 0.051 0.000 1.066 44 R CB 2.775 33.096 30.300 0.034 0.000 1.268 44 R HN -0.443 7.862 8.270 0.059 0.000 0.447 45 K N 2.023 122.478 120.400 0.091 0.000 2.170 45 K HA -0.138 4.262 4.320 0.133 0.000 0.241 45 K C 0.287 176.994 176.600 0.178 0.000 1.071 45 K CA 0.310 56.672 56.287 0.124 0.000 0.822 45 K CB 0.454 33.010 32.500 0.093 0.000 1.097 45 K HN 0.151 8.443 8.250 0.069 0.000 0.522 46 S N 0.015 115.855 115.700 0.233 0.000 2.811 46 S HA -0.201 4.734 4.470 0.331 -0.266 0.325 46 S C 0.220 174.902 174.600 0.136 0.000 1.224 46 S CA 0.243 58.595 58.200 0.253 0.000 1.125 46 S CB 0.030 63.389 63.200 0.265 0.000 0.867 46 S HN 0.024 8.459 8.310 0.208 0.000 0.512 47 V N 7.425 127.411 119.914 0.120 0.000 2.532 47 V HA 0.055 4.236 4.120 0.102 0.000 0.295 47 V C -1.218 174.930 176.094 0.089 0.000 1.041 47 V CA -1.713 60.666 62.300 0.133 0.000 0.926 47 V CB 2.971 34.917 31.823 0.205 0.000 0.992 47 V HN 0.739 8.852 8.190 0.094 0.134 0.457 48 c N 2.978 121.603 118.600 0.042 0.000 2.271 48 c HA 0.650 5.375 4.570 -0.032 -0.174 0.323 48 c C -1.474 172.507 174.090 -0.181 0.000 1.245 48 c CA -3.576 52.746 56.329 -0.011 0.000 1.548 48 c CB -0.804 41.752 42.510 0.077 0.000 2.214 48 c HN 0.528 8.779 8.230 0.034 0.000 0.477 49 A N 3.391 126.126 122.820 -0.141 0.000 2.311 49 A HA 0.327 4.291 4.320 -0.593 0.000 0.306 49 A C -1.461 176.079 177.584 -0.073 0.000 1.189 49 A CA -1.702 50.219 52.037 -0.194 0.000 0.791 49 A CB 2.043 21.080 19.000 0.062 0.000 1.172 49 A HN 0.619 8.623 8.150 -0.135 0.064 0.481 50 D N 5.642 126.150 120.400 0.180 0.000 2.493 50 D HA -0.017 4.909 4.640 0.144 -0.200 0.240 50 D C 0.025 176.342 176.300 0.028 0.000 1.142 50 D CA -1.354 52.767 54.000 0.203 0.000 0.872 50 D CB 1.144 42.153 40.800 0.348 0.000 1.173 50 D HN 0.448 9.004 8.370 0.310 0.000 0.467 51 P HA 0.161 4.484 4.420 -0.163 0.000 0.232 51 P C -1.781 175.491 177.300 -0.046 0.000 1.738 51 P CA -0.052 62.992 63.100 -0.094 0.000 0.948 51 P CB -1.671 29.968 31.700 -0.102 0.000 1.943 52 K N -2.852 117.539 120.400 -0.016 0.000 2.562 52 K HA 0.145 4.464 4.320 -0.002 0.000 0.201 52 K C -0.479 176.143 176.600 0.035 0.000 1.131 52 K CA -0.502 55.794 56.287 0.016 0.000 1.059 52 K CB 0.352 32.877 32.500 0.042 0.000 0.913 52 K HN 0.304 8.459 8.250 -0.005 0.092 0.563 53 Q N -0.224 119.578 119.800 0.004 0.000 2.333 53 Q HA 0.321 4.731 4.340 0.116 0.000 0.266 53 Q C -0.170 175.828 176.000 -0.004 0.000 1.053 53 Q CA -1.350 54.485 55.803 0.054 0.000 0.890 53 Q CB 2.622 31.429 28.738 0.114 0.000 1.337 53 Q HN -0.401 7.828 8.270 -0.069 0.000 0.474 54 N N -0.193 118.560 118.700 0.088 0.000 2.290 54 N HA -0.121 4.635 4.740 0.026 0.000 0.179 54 N C 1.245 176.804 175.510 0.082 0.000 1.016 54 N CA 2.841 55.934 53.050 0.073 0.000 0.871 54 N CB -0.424 38.122 38.487 0.099 0.000 0.987 54 N HN 0.588 9.083 8.380 0.191 0.000 0.431 55 W N -1.039 120.258 121.300 -0.005 0.000 2.407 55 W HA -0.196 4.443 4.660 -0.035 0.000 0.305 55 W C 1.127 177.661 176.519 0.025 0.000 1.196 55 W CA 2.205 59.536 57.345 -0.023 0.000 1.311 55 W CB -1.113 28.309 29.460 -0.064 0.000 1.135 55 W HN -0.282 8.165 8.180 0.445 0.000 0.514 56 V N 3.439 122.775 119.914 -0.964 0.000 2.220 56 V HA -0.588 3.114 4.120 -0.696 0.000 0.246 56 V C 1.668 177.531 176.094 -0.385 0.000 1.049 56 V CA 4.362 66.172 62.300 -0.817 0.000 1.003 56 V CB -0.040 31.271 31.823 -0.852 0.000 0.634 56 V HN -0.477 6.775 8.190 -1.563 0.000 0.444 57 K N -1.151 119.091 120.400 -0.264 0.000 2.113 57 K HA -0.433 3.795 4.320 -0.154 0.000 0.208 57 K C 2.398 178.935 176.600 -0.106 0.000 1.047 57 K CA 3.278 59.476 56.287 -0.148 0.000 0.928 57 K CB -0.688 31.762 32.500 -0.084 0.000 0.716 57 K HN -0.446 7.646 8.250 -0.264 0.000 0.446 58 R N -0.606 119.845 120.500 -0.081 0.000 2.073 58 R HA -0.345 3.985 4.340 -0.017 0.000 0.234 58 R C 2.283 178.546 176.300 -0.063 0.000 1.134 58 R CA 3.196 59.275 56.100 -0.035 0.000 0.952 58 R CB -0.265 30.043 30.300 0.013 0.000 0.850 58 R HN 0.006 8.124 8.270 -0.078 0.104 0.433 59 A N -0.815 121.917 122.820 -0.146 0.000 1.873 59 A HA -0.276 3.916 4.320 -0.214 0.000 0.215 59 A C 1.914 179.258 177.584 -0.400 0.000 1.186 59 A CA 3.087 54.915 52.037 -0.348 0.000 0.616 59 A CB -0.475 18.287 19.000 -0.397 0.000 0.823 59 A HN -0.061 7.922 8.150 -0.140 0.082 0.442 60 V N -1.143 118.586 119.914 -0.309 0.000 2.594 60 V HA -0.568 3.737 4.120 0.309 0.000 0.253 60 V C 1.731 177.864 176.094 0.065 0.000 1.069 60 V CA 4.421 66.714 62.300 -0.013 0.000 1.082 60 V CB -0.698 31.058 31.823 -0.113 0.000 0.680 60 V HN 0.502 8.368 8.190 -0.353 0.112 0.469 61 N N 0.679 119.385 118.700 0.010 0.000 2.039 61 N HA -0.271 4.481 4.740 0.019 0.000 0.193 61 N C 2.201 177.752 175.510 0.068 0.000 1.044 61 N CA 3.411 56.478 53.050 0.027 0.000 0.847 61 N CB -0.260 38.232 38.487 0.009 0.000 1.030 61 N HN 0.126 8.275 8.380 -0.046 0.204 0.422 62 L N -1.171 120.110 121.223 0.095 0.000 2.129 62 L HA -0.355 4.036 4.340 0.085 0.000 0.212 62 L C 2.417 179.382 176.870 0.158 0.000 1.087 62 L CA 3.371 58.287 54.840 0.126 0.000 0.757 62 L CB -0.111 42.038 42.059 0.150 0.000 0.896 62 L HN -0.473 7.799 8.230 0.071 0.000 0.434 63 L N -1.487 119.892 121.223 0.260 0.000 2.056 63 L HA -0.417 3.965 4.340 0.070 0.000 0.207 63 L C 1.553 178.461 176.870 0.063 0.000 1.078 63 L CA 3.363 58.299 54.840 0.159 0.000 0.749 63 L CB -0.595 41.606 42.059 0.236 0.000 0.901 63 L HN -0.422 7.906 8.230 0.341 0.107 0.433 64 S N -0.393 115.347 115.700 0.067 0.000 2.387 64 S HA -0.314 4.165 4.470 0.015 0.000 0.230 64 S C 1.650 176.260 174.600 0.018 0.000 1.035 64 S CA 3.304 61.521 58.200 0.028 0.000 1.014 64 S CB -0.138 63.075 63.200 0.022 0.000 0.836 64 S HN 0.263 8.424 8.310 0.093 0.205 0.466 65 L N -2.377 118.862 121.223 0.026 0.000 2.270 65 L HA -0.039 4.308 4.340 0.011 0.000 0.210 65 L C 2.202 179.079 176.870 0.011 0.000 1.104 65 L CA 2.063 56.913 54.840 0.018 0.000 0.804 65 L CB -0.012 42.061 42.059 0.024 0.000 0.937 65 L HN -0.534 7.719 8.230 0.042 0.002 0.450 66 R N 0.166 120.673 120.500 0.013 0.000 2.057 66 R HA -0.202 4.136 4.340 -0.003 0.000 0.229 66 R C 0.999 177.283 176.300 -0.026 0.000 1.136 66 R CA 2.575 58.671 56.100 -0.007 0.000 0.952 66 R CB 0.378 30.669 30.300 -0.015 0.000 0.848 66 R HN -0.592 7.560 8.270 0.028 0.134 0.430 67 V N -0.890 119.003 119.914 -0.034 0.000 3.350 67 V HA -0.029 4.065 4.120 -0.044 0.000 0.354 67 V C -0.979 175.100 176.094 -0.024 0.000 1.257 67 V CA -0.598 61.678 62.300 -0.040 0.000 1.323 67 V CB -0.937 30.851 31.823 -0.059 0.000 1.201 67 V HN 0.230 8.280 8.190 -0.027 0.123 0.447 68 K N 0.454 120.845 120.400 -0.016 0.000 2.762 68 K HA 0.098 4.410 4.320 -0.013 0.000 0.272 68 K C -1.335 175.261 176.600 -0.007 0.000 1.093 68 K CA -0.701 55.580 56.287 -0.011 0.000 1.048 68 K CB 1.887 34.383 32.500 -0.007 0.000 1.304 68 K HN -0.803 7.326 8.250 -0.014 0.112 0.511 69 K N 3.673 124.067 120.400 -0.009 0.000 2.518 69 K HA -0.169 4.148 4.320 -0.006 0.000 0.276 69 K C -0.135 176.463 176.600 -0.004 0.000 0.974 69 K CA 1.338 57.621 56.287 -0.006 0.000 0.986 69 K CB 0.454 32.950 32.500 -0.007 0.000 0.901 69 K HN 0.209 8.452 8.250 -0.011 0.000 0.497 70 M N 0.000 119.599 119.600 -0.002 0.000 2.572 70 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 70 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 70 M CB 0.000 32.601 32.600 0.001 0.000 1.302 70 M HN 0.000 8.289 8.290 -0.002 0.000 0.411